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{
"id": "jvasp-33874",
"created_at": "2022-09-04T14:38:15.638401Z",
"updated_at": "2022-09-04T14:38:15.638419Z",
"structure_string": "H6 F4\n1.0\n-4.891554 0.016539 0.016741\n2.434838 -3.365934 -0.314316\n-2.402623 1.195858 5.935786\nH F\n6 4\ndirect\n0.874066 0.470764 0.197348 H\n0.823786 0.950759 0.223011 H\n0.271116 0.386548 0.469937 H\n0.355020 0.614026 0.530459 H\n0.097094 0.049001 0.776884 H\n0.601824 0.529161 0.802516 H\n0.985141 0.717058 0.140767 F\n0.712991 0.119365 0.274485 F\n0.868814 0.879963 0.725071 F\n0.410147 0.283342 0.859513 F\n",
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{
"id": "jvasp-12517",
"created_at": "2022-09-04T14:38:15.601975Z",
"updated_at": "2022-09-04T14:38:15.601983Z",
"structure_string": "Bi1 B3 O6\n1.0\n4.275199 0.070344 0.928763\n1.437654 4.026838 0.928763\n-0.037272 -0.026731 6.551424\nBi B O\n1 3 6\ndirect\n0.015987 -0.015987 -0.000000 Bi\n0.698252 0.301748 0.499999 B\n0.799888 0.698141 0.694960 B\n0.301858 0.200112 0.305039 B\n0.915277 0.505745 0.876585 O\n0.382510 0.332657 0.445858 O\n0.667343 0.617490 0.554140 O\n0.791444 0.026032 0.681251 O\n0.973967 0.208556 0.318747 O\n0.494254 0.084723 0.123414 O\n",
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"formula_full": "Bi1 B3 O6",
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"spacegroup": 5
},
{
"id": "jvasp-34432",
"created_at": "2022-09-04T14:38:15.611059Z",
"updated_at": "2022-09-04T14:38:15.611069Z",
"structure_string": "Ta2 Tl3 Cu3 S8\n1.0\n-5.569318 0.000677 -0.000119\n-0.000107 -7.272029 0.023579\n2.784628 1.053155 9.653637\nTa Tl Cu S\n2 3 3 8\ndirect\n0.137245 0.808852 0.736793 Ta\n0.400483 0.191124 0.263203 Ta\n0.687009 0.705734 0.357766 Tl\n0.329015 0.294216 0.642245 Tl\n0.013806 0.500001 0.000017 Tl\n0.266485 0.000053 0.999962 Cu\n0.641745 0.819433 0.746638 Cu\n0.895142 0.180586 0.253388 Cu\n0.737935 0.129635 0.438791 S\n0.940351 0.065281 0.809221 S\n0.299132 0.870306 0.561204 S\n0.848981 0.566951 0.667551 S\n0.131042 0.934736 0.190718 S\n0.541433 0.259086 0.077065 S\n0.464323 0.740980 0.922953 S\n0.181579 0.433031 0.332489 S\n",
"nsites": 16,
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"elements": [
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"density_atomic": 0.04090914757328457,
"volume": 391.1105693741877,
"volume_molar": 14.720768134344397,
"formula_full": "Ta2 Tl3 Cu3 S8",
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{
"id": "jvasp-42901",
"created_at": "2022-09-04T14:38:17.000243Z",
"updated_at": "2022-09-04T14:38:17.000263Z",
"structure_string": "Li3 Fe5 Co2 O12\n1.0\n4.969008 0.063323 -0.013631\n2.525005 4.280117 0.013631\n-0.858518 1.481257 9.389582\nLi Fe Co O\n3 5 2 12\ndirect\n0.326022 0.841296 0.993571 Li\n0.841294 0.326024 0.506429 Li\n0.921644 0.921646 0.750000 Li\n0.077771 0.077771 0.250000 Fe\n0.008713 0.518865 0.989977 Fe\n0.518863 0.008715 0.510023 Fe\n0.418542 0.418542 0.250000 Fe\n0.575684 0.575686 0.750000 Fe\n0.251016 0.251018 0.750000 Co\n0.751685 0.751685 0.250000 Co\n0.962050 0.234089 0.864739 O\n0.605311 0.854764 0.864287 O\n0.782526 0.045748 0.362668 O\n0.465993 0.714494 0.357994 O\n0.234088 0.962051 0.635261 O\n0.126897 0.362884 0.356823 O\n0.045747 0.782526 0.137332 O\n0.291295 0.533108 0.863897 O\n0.362883 0.126898 0.143177 O\n0.714494 0.465994 0.142006 O\n0.533107 0.291297 0.636103 O\n0.854762 0.605313 0.635713 O\n",
"nsites": 22,
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"elements": [
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],
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"density_atomic": 0.11111471609375652,
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"volume_molar": 5.41975084103048,
"formula_full": "Li3 Fe5 Co2 O12",
"formula_reduced": "Li3Fe5(CoO6)2",
"formula_anonymous": "A2B3C5D12",
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{
"id": "jvasp-52117",
"created_at": "2022-09-04T14:38:17.223066Z",
"updated_at": "2022-09-04T14:38:17.223092Z",
"structure_string": "Fe1 P2 O7\n1.0\n5.021975 -0.015420 -0.726031\n1.029412 4.915361 0.726031\n0.007619 -0.009410 4.487898\nFe P O\n1 2 7\ndirect\n0.112243 0.112243 -0.000000 Fe\n0.263469 0.667525 0.592671 P\n0.667524 0.263469 0.407330 P\n0.550367 0.550369 0.500001 O\n0.145356 0.431351 0.728229 O\n0.073023 0.811467 0.294273 O\n0.337690 0.854245 0.818831 O\n0.811466 0.073021 0.705728 O\n0.854244 0.337690 0.181169 O\n0.431349 0.145356 0.271771 O\n",
"nsites": 10,
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"elements": [
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"density": 3.4399874206071135,
"density_atomic": 0.09015292033151519,
"volume": 110.92264081105148,
"volume_molar": 6.679917564350726,
"formula_full": "Fe1 P2 O7",
"formula_reduced": "FeP2O7",
"formula_anonymous": "AB2C7",
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"spacegroup": 5
},
{
"id": "jvasp-13166",
"created_at": "2022-09-04T14:38:17.478975Z",
"updated_at": "2022-09-04T14:38:17.479007Z",
"structure_string": "Li1 Co1 P2 O7\n1.0\n4.397738 -0.024037 -0.030553\n-0.721752 5.040917 0.038369\n-0.722322 -1.237166 4.886849\nLi Co P O\n1 1 2 7\ndirect\n0.723585 0.083134 0.309116 Li\n0.723655 0.451862 0.940282 Co\n0.132120 0.005301 0.806458 P\n0.315197 0.585686 0.386832 P\n0.465157 0.456882 0.600397 O\n-0.000138 0.397511 0.239875 O\n0.532548 0.681189 0.199975 O\n0.447438 0.152277 0.994644 O\n0.223679 0.872735 0.519421 O\n0.914768 0.192159 0.710967 O\n0.982177 0.791710 0.935236 O\n",
"nsites": 11,
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"elements": [
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],
"chemical_system": "Co-Li-O-P",
"density": 3.6763586048329646,
"density_atomic": 0.10155014534701909,
"volume": 108.320869087982,
"volume_molar": 5.930213826303277,
"formula_full": "Li1 Co1 P2 O7",
"formula_reduced": "LiCoP2O7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 2.764733309090909,
"spacegroup": 5
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{
"id": "jvasp-52116",
"created_at": "2022-09-04T14:38:18.295041Z",
"updated_at": "2022-09-04T14:38:18.295052Z",
"structure_string": "Cr1 P2 O7\n1.0\n4.993990 -0.027269 -0.721812\n0.982321 4.896501 0.721812\n-0.003778 0.004637 4.484361\nCr P O\n1 2 7\ndirect\n0.111021 0.111020 0.000000 Cr\n0.263284 0.667030 0.590822 P\n0.667030 0.263285 0.409178 P\n0.551600 0.551601 0.499999 O\n0.149198 0.428158 0.731935 O\n0.073950 0.811584 0.291285 O\n0.332211 0.858472 0.814425 O\n0.811582 0.073950 0.708716 O\n0.858473 0.332210 0.185573 O\n0.428158 0.149199 0.268065 O\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.09112176434356398,
"volume": 109.74326575038832,
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"formula_full": "Cr1 P2 O7",
"formula_reduced": "CrP2O7",
"formula_anonymous": "AB2C7",
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"spacegroup": 5
},
{
"id": "jvasp-44074",
"created_at": "2022-09-04T14:38:17.727310Z",
"updated_at": "2022-09-04T14:38:17.727332Z",
"structure_string": "Li4 Fe3 Si3 O12\n1.0\n4.312982 0.004990 0.004571\n-2.150905 -4.903431 0.074909\n-2.144753 0.683281 -11.660274\nLi Fe Si O\n4 3 3 12\ndirect\n0.251116 0.917071 0.579815 Li\n0.754122 0.749308 0.753549 Li\n0.750082 0.422157 0.081918 Li\n0.246098 0.244778 0.251374 Li\n0.501620 0.833508 0.166692 Fe\n0.491699 0.488990 0.496193 Fe\n0.506401 0.177436 0.837116 Fe\n0.995998 0.664798 0.332712 Si\n0.005396 0.333197 0.666663 Si\n0.998569 0.002048 0.000629 Si\n0.866458 0.248176 0.968144 O\n0.343078 0.443043 0.773744 O\n0.337105 0.113532 0.110457 O\n0.650193 0.418623 0.365143 O\n0.113263 0.553422 0.222862 O\n0.108590 0.911885 0.886742 O\n0.888606 0.587772 0.628272 O\n0.896593 0.921417 0.288792 O\n0.309958 0.754684 0.446621 O\n0.126176 0.223370 0.559584 O\n0.686456 0.745514 0.044584 O\n0.672434 0.078606 0.705057 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 3.180507946425372,
"density_atomic": 0.08936014912203172,
"volume": 246.1947547777302,
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"formula_full": "Li4 Fe3 Si3 O12",
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{
"id": "jvasp-46716",
"created_at": "2022-09-04T14:38:18.197426Z",
"updated_at": "2022-09-04T14:38:18.197446Z",
"structure_string": "Li1 Mn2 P2 O8\n1.0\n2.562411 1.487347 -3.914036\n-2.562411 4.182149 0.203736\n5.109736 2.687328 4.106350\nLi Mn P O\n1 2 2 8\ndirect\n0.495535 0.495535 0.000000 Li\n0.959826 0.959827 0.000000 Mn\n0.548530 0.548530 0.500000 Mn\n0.479571 0.016694 0.249494 P\n0.016694 0.479571 0.750506 P\n0.564119 0.712472 0.239207 O\n0.636999 0.152084 0.075981 O\n0.147885 0.568866 0.562933 O\n0.172696 0.044727 0.220740 O\n0.044727 0.172696 0.779260 O\n0.568866 0.147885 0.437067 O\n0.152084 0.636999 0.924020 O\n0.712472 0.564119 0.760794 O\n",
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"formula_full": "Li1 Mn2 P2 O8",
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{
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"created_at": "2022-09-04T14:38:19.622547Z",
"updated_at": "2022-09-04T14:38:19.622568Z",
"structure_string": "Li1 Ti1 P2 O7\n1.0\n3.288623 4.134178 0.023121\n-3.288623 4.134178 -0.023121\n-1.096202 0.000000 4.434063\nLi Ti P O\n1 1 2 7\ndirect\n0.749915 0.749915 0.000000 Li\n0.125461 0.125461 0.000000 Ti\n0.252456 0.668437 0.588899 P\n0.668437 0.252456 0.411101 P\n0.071822 0.814109 0.289925 O\n0.346262 0.844794 0.799335 O\n0.129263 0.466152 0.745320 O\n0.526178 0.526178 0.500000 O\n0.466152 0.129263 0.254680 O\n0.844795 0.346262 0.200664 O\n0.814110 0.071822 0.710074 O\n",
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{
"id": "jvasp-111396",
"created_at": "2022-09-04T14:38:26.378213Z",
"updated_at": "2022-09-04T14:38:26.378240Z",
"structure_string": "Fe1 P2 O7\n1.0\n5.011367 0.014015 0.723643\n-1.024444 4.905559 0.723643\n-0.002012 -0.002482 4.478708\nFe P O\n1 2 7\ndirect\n0.887798 0.112202 -0.000001 Fe\n0.736294 0.667593 0.592897 P\n0.332407 0.263707 0.407102 P\n0.448151 0.551850 0.499999 O\n0.146357 0.339468 0.179824 O\n0.569298 0.144686 0.272690 O\n0.660534 0.853644 0.820175 O\n0.855315 0.430702 0.727309 O\n0.928458 0.811338 0.293721 O\n0.188661 0.071543 0.706278 O\n",
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"formula_full": "Fe1 P2 O7",
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},
{
"id": "jvasp-117347",
"created_at": "2022-09-04T14:38:26.483302Z",
"updated_at": "2022-09-04T14:38:26.483321Z",
"structure_string": "Sb4 Cl14 F6\n1.0\n7.476133 0.035048 6.368280\n3.616891 6.543080 6.368280\n0.048542 0.028785 12.698373\nSb Cl F\n4 14 6\ndirect\n0.243785 0.212183 0.821663 Sb\n0.787817 0.756215 0.178337 Sb\n0.011065 0.890586 0.276460 Sb\n0.109414 -0.011065 0.723540 Sb\n0.099341 0.450329 0.189279 Cl\n0.549670 0.900659 0.810721 Cl\n0.289891 0.135124 0.479326 Cl\n0.864876 0.710109 0.520674 Cl\n0.600743 0.650011 0.431863 Cl\n0.349989 0.399257 0.568137 Cl\n0.701269 0.697760 0.083765 Cl\n0.310649 0.605881 0.208363 Cl\n0.394118 0.689351 0.791637 Cl\n0.787255 0.282265 0.738899 Cl\n0.717735 0.212745 0.261101 Cl\n0.041077 0.839201 0.688024 Cl\n0.160799 -0.041077 0.311975 Cl\n0.302239 0.298731 0.916235 Cl\n0.119083 0.042452 0.038132 F\n0.144257 0.116838 0.787929 F\n0.883162 0.855743 0.212071 F\n-0.037603 0.423195 0.855231 F\n0.576805 0.037602 0.144768 F\n0.957547 0.880918 0.961868 F\n",
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],
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]
}