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{
"id": "jvasp-86091",
"created_at": "2022-09-04T14:36:12.321303Z",
"updated_at": "2022-09-04T14:36:12.321337Z",
"structure_string": "Er6 Co2 Si6\n1.0\n4.086054 -0.000000 0.674642\n2.014727 5.174745 0.508726\n0.008188 -0.024594 12.661562\nEr Co Si\n6 2 6\ndirect\n0.747376 0.734088 0.771162 Er\n0.399963 0.280909 0.919166 Er\n0.600038 0.719091 0.080834 Er\n0.475516 0.669359 0.379610 Er\n0.252624 0.265912 0.228838 Er\n0.524484 0.330641 0.620390 Er\n0.752591 0.078406 0.416410 Co\n0.247409 0.921594 0.583590 Co\n0.051364 0.139025 0.758249 Si\n0.139637 0.265040 0.455687 Si\n0.860364 0.734960 0.544313 Si\n0.948636 0.860975 0.241751 Si\n0.882664 0.158844 0.075827 Si\n0.117336 0.841156 0.924173 Si\n",
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"formula_full": "Er6 Co2 Si6",
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{
"id": "jvasp-42423",
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"updated_at": "2022-09-04T14:36:12.636695Z",
"structure_string": "Li3 Fe3 O4 F4\n1.0\n0.000000 4.799137 -0.027131\n2.839401 0.000000 0.000000\n0.000000 -0.035897 -9.427323\nLi Fe O F\n3 3 4 4\ndirect\n0.019381 0.000000 0.141339 Li\n0.522477 0.000000 0.064232 Li\n0.060940 0.500000 0.525661 Li\n0.506859 0.000000 0.640801 Fe\n0.489614 0.500000 0.370112 Fe\n-0.004280 0.500000 0.840360 Fe\n0.783766 0.000000 0.778880 O\n0.686092 0.500000 0.537884 O\n0.271029 0.500000 0.704717 O\n0.288893 0.000000 0.450957 O\n0.778269 0.500000 0.030017 F\n0.728646 0.000000 0.279864 F\n0.212262 0.000000 0.946386 F\n0.281887 0.500000 0.188787 F\n",
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],
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"density": 4.244215843273041,
"density_atomic": 0.10897839839737579,
"volume": 128.46582630945622,
"volume_molar": 5.525994920608976,
"formula_full": "Li3 Fe3 O4 F4",
"formula_reduced": "Li3Fe3(OF)4",
"formula_anonymous": "A3B3C4D4",
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{
"id": "jvasp-43556",
"created_at": "2022-09-04T14:36:17.850244Z",
"updated_at": "2022-09-04T14:36:17.850270Z",
"structure_string": "Li5 Fe1 F8\n1.0\n4.102177 2.843740 0.000000\n-4.102177 2.843740 0.000000\n0.000000 0.000000 5.803552\nLi Fe F\n5 1 8\ndirect\n-0.000000 0.500000 0.230482 Li\n-0.000000 0.500000 0.769517 Li\n0.500000 0.500000 0.000000 Li\n0.500000 -0.000000 0.230482 Li\n0.500000 -0.000000 0.769517 Li\n0.500000 0.500000 0.500000 Fe\n0.264842 0.735158 0.000000 F\n0.269946 0.730055 0.500000 F\n0.273951 0.273951 0.266375 F\n0.726049 0.726049 0.266375 F\n0.273951 0.273951 0.733625 F\n0.726049 0.726049 0.733625 F\n0.730055 0.269946 0.500000 F\n0.735158 0.264842 0.000000 F\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "F-Fe-Li",
"density": 2.9743998117850903,
"density_atomic": 0.10339508101055962,
"volume": 135.40295982330335,
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"formula_full": "Li5 Fe1 F8",
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"formula_anonymous": "AB5C8",
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"spacegroup": 65
},
{
"id": "jvasp-85389",
"created_at": "2022-09-04T14:36:12.485486Z",
"updated_at": "2022-09-04T14:36:12.485499Z",
"structure_string": "Cd1 Pd1 C6 N6\n1.0\n6.746639 0.000015 3.895170\n2.248887 6.360804 3.895182\n-0.000006 0.000010 7.790352\nCd Pd C N\n1 1 6 6\ndirect\n0.000000 0.000000 0.000000 Cd\n0.499998 0.499999 0.499999 Pd\n0.317459 0.682542 0.317457 C\n0.317457 0.682542 0.682543 C\n0.682544 0.317456 0.317457 C\n0.317457 0.317458 0.682543 C\n0.682544 0.682542 0.317457 C\n0.682545 0.317456 0.682544 C\n0.787822 0.787819 0.212178 N\n0.787820 0.212180 0.787820 N\n0.212179 0.787821 0.787821 N\n0.787820 0.212180 0.212181 N\n0.212179 0.787819 0.212179 N\n0.212179 0.212178 0.787821 N\n",
"nsites": 14,
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"elements": [
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"C",
"N"
],
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"density": 1.8622987543384895,
"density_atomic": 0.041876641510896546,
"volume": 334.3152529640448,
"volume_molar": 14.380667939746322,
"formula_full": "Cd1 Pd1 C6 N6",
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"formula_anonymous": "ABC6D6",
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"spacegroup": 225
},
{
"id": "jvasp-42636",
"created_at": "2022-09-04T14:36:12.637676Z",
"updated_at": "2022-09-04T14:36:12.637687Z",
"structure_string": "Li2 Sc2 V2 O8\n1.0\n2.904943 -5.288325 0.008540\n2.904943 5.288325 -0.008540\n2.904943 1.601947 5.039863\nLi Sc V O\n2 2 2 8\ndirect\n0.117894 0.250000 0.132105 Li\n0.882104 0.749999 0.867894 Li\n0.500000 -0.000000 0.000000 Sc\n0.499999 0.500000 0.500000 Sc\n0.500000 -0.000000 0.500000 V\n-0.000001 0.500000 0.500000 V\n0.286036 0.012319 0.726282 O\n0.238601 0.512319 0.273717 O\n0.253917 0.534580 0.711502 O\n0.253917 0.965420 0.280661 O\n0.746082 0.034579 0.719338 O\n0.746082 0.465420 0.288497 O\n0.761398 0.487681 0.726282 O\n0.713963 0.987681 0.273717 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Li-O-Sc-V",
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"density_atomic": 0.09036509121744288,
"volume": 154.9270831400171,
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"formula_full": "Li2 Sc2 V2 O8",
"formula_reduced": "LiScVO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 74
},
{
"id": "jvasp-86966",
"created_at": "2022-09-04T14:36:17.769025Z",
"updated_at": "2022-09-04T14:36:17.769049Z",
"structure_string": "Ce2 Ga12\n1.0\n6.029003 0.000000 -0.000000\n0.000000 6.029003 0.000000\n0.000000 0.000000 7.656724\nCe Ga\n2 12\ndirect\n0.250000 0.750000 0.000000 Ce\n0.750000 0.250000 0.000000 Ce\n0.935425 0.064574 0.350670 Ga\n0.564574 0.435425 0.350670 Ga\n0.250000 0.250000 0.161404 Ga\n0.250000 0.250000 0.838595 Ga\n0.750000 0.750000 0.838595 Ga\n0.750000 0.750000 0.161404 Ga\n0.435425 0.564574 0.649329 Ga\n0.935425 0.435425 0.649329 Ga\n0.564574 0.064574 0.649329 Ga\n0.435425 0.935425 0.350670 Ga\n0.064574 0.564574 0.350670 Ga\n0.064574 0.935425 0.649329 Ga\n",
"nsites": 14,
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"elements": [
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],
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"density": 6.6639619198131985,
"density_atomic": 0.050303018153660665,
"volume": 278.3133202312869,
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"formula_full": "Ce2 Ga12",
"formula_reduced": "CeGa6",
"formula_anonymous": "AB6",
"energy_above_hull": 0.0,
"spacegroup": 125
},
{
"id": "jvasp-122137",
"created_at": "2022-09-04T14:38:55.498597Z",
"updated_at": "2022-09-04T14:38:55.498624Z",
"structure_string": "Ba3 Cd1 Si2 O8\n1.0\n5.774166 -0.000000 0.000000\n-2.887083 5.000575 0.000000\n-0.000000 -0.000000 7.444768\nBa Cd Si O\n3 1 2 8\ndirect\n0.333334 0.666667 0.667715 Ba\n0.666667 0.333334 0.332285 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Cd\n0.333334 0.666667 0.221006 Si\n0.666667 0.333334 0.778994 Si\n0.333334 0.666667 0.004327 O\n0.666667 0.333334 0.995673 O\n0.179183 0.820818 0.304832 O\n0.820818 0.179183 0.695169 O\n0.179183 0.358365 0.304832 O\n0.820819 0.641636 0.695169 O\n0.641636 0.820818 0.304832 O\n0.358365 0.179183 0.695169 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.473488966127321,
"density_atomic": 0.0651279872552505,
"volume": 214.96134903004153,
"volume_molar": 9.246625012988568,
"formula_full": "Ba3 Cd1 Si2 O8",
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"formula_anonymous": "AB2C3D8",
"energy_above_hull": null,
"spacegroup": 164
},
{
"id": "jvasp-117283",
"created_at": "2022-09-04T14:38:50.111587Z",
"updated_at": "2022-09-04T14:38:50.111624Z",
"structure_string": "Li2 V3 Fe1 O8\n1.0\n5.923511 -0.017912 1.696167\n4.627728 3.697627 1.696167\n-0.000402 -0.000140 6.262673\nLi V Fe O\n2 3 1 8\ndirect\n0.941727 0.941729 0.321508 Li\n0.058082 0.058082 0.653796 Li\n0.718130 0.718132 0.704631 V\n0.609811 0.609813 0.294559 V\n0.385019 0.385020 0.724308 V\n0.285956 0.285956 0.303887 Fe\n0.889057 0.889059 0.676025 O\n0.767889 0.767891 0.353674 O\n0.655737 0.655739 0.994104 O\n0.559699 0.559700 0.646817 O\n0.442471 0.442472 0.354318 O\n0.344350 0.344351 0.006148 O\n0.226720 0.226720 0.653359 O\n0.115350 0.115351 0.312868 O\n",
"nsites": 14,
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],
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"density_atomic": 0.10167555467682267,
"volume": 137.69288050111177,
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"formula_full": "Li2 V3 Fe1 O8",
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{
"id": "jvasp-121980",
"created_at": "2022-09-04T14:38:54.565424Z",
"updated_at": "2022-09-04T14:38:54.565454Z",
"structure_string": "Nb5 Sn1 Se8\n1.0\n9.295169 0.005395 2.128230\n8.648948 3.405274 2.128230\n-0.014783 -0.002810 9.396114\nNb Sn Se\n5 1 8\ndirect\n0.000000 0.000000 0.000000 Nb\n0.359068 0.359067 0.001261 Nb\n0.640934 0.640931 -0.001262 Nb\n0.287456 0.287454 0.370293 Nb\n0.712547 0.712543 0.629706 Nb\n0.500001 0.499999 0.500000 Sn\n0.569134 0.569131 0.798239 Se\n0.430869 0.430866 0.201761 Se\n0.085019 0.085019 0.193061 Se\n0.914984 0.914979 0.806939 Se\n0.150258 0.150257 0.489476 Se\n0.849745 0.849740 0.510524 Se\n0.241683 0.241681 0.840342 Se\n0.758320 0.758316 0.159657 Se\n",
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],
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"formula_full": "Nb5 Sn1 Se8",
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{
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"created_at": "2022-09-04T14:38:50.384651Z",
"updated_at": "2022-09-04T14:38:50.384669Z",
"structure_string": "Mg2 Cr3 Fe1 S8\n1.0\n6.182969 0.005759 3.526157\n2.049907 5.840651 3.513372\n0.000320 0.015071 7.117504\nMg Cr Fe S\n2 3 1 8\ndirect\n0.875287 0.875313 0.875280 Mg\n0.124714 0.124687 0.124718 Mg\n0.500001 0.500001 0.000001 Cr\n0.000001 0.499999 0.499999 Cr\n0.500001 -0.000001 0.499999 Cr\n0.500000 0.499999 0.500001 Fe\n0.737262 0.737299 0.737269 S\n0.268090 0.268122 0.708588 S\n0.268112 0.708579 0.268143 S\n0.708593 0.268101 0.268099 S\n0.731888 0.291421 0.731860 S\n0.291409 0.731898 0.731902 S\n0.262741 0.262701 0.262728 S\n0.731912 0.731875 0.291411 S\n",
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{
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"created_at": "2022-09-04T14:38:54.572285Z",
"updated_at": "2022-09-04T14:38:54.572312Z",
"structure_string": "Tb2 Zn6 P6\n1.0\n4.004819 -0.000000 0.000000\n-2.002410 3.468275 0.000000\n-0.000000 -0.000000 19.911911\nTb Zn P\n2 6 6\ndirect\n0.000000 0.000000 0.000000 Tb\n0.000000 0.000000 0.500000 Tb\n0.333334 0.666668 0.750000 Zn\n0.666667 0.333334 0.250000 Zn\n0.333334 0.666668 0.128228 Zn\n0.666667 0.333334 0.871772 Zn\n0.666667 0.333334 0.628228 Zn\n0.333334 0.666668 0.371772 Zn\n0.333334 0.666668 0.583878 P\n0.666667 0.333334 0.416122 P\n0.666667 0.333334 0.083878 P\n0.333334 0.666668 0.916122 P\n0.333334 0.666668 0.250000 P\n0.666667 0.333334 0.750000 P\n",
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],
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"volume": 276.5727325527723,
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"formula_full": "Tb2 Zn6 P6",
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},
{
"id": "jvasp-119666",
"created_at": "2022-09-04T14:38:50.354520Z",
"updated_at": "2022-09-04T14:38:50.354529Z",
"structure_string": "Al2 Cu2 Sn2 S8\n1.0\n6.331062 0.008301 -3.560649\n-2.093230 5.893746 -3.693614\n0.007673 -0.008301 7.263643\nAl Cu Sn S\n2 2 2 8\ndirect\n-0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.000001 Al\n0.384153 0.634153 0.750000 Cu\n0.615847 0.365847 0.250000 Cu\n0.000000 0.000000 0.000000 Sn\n0.500000 -0.000000 0.500000 Sn\n0.239251 0.737158 0.997905 S\n0.239251 0.241347 0.502095 S\n0.227913 0.749973 0.477941 S\n0.772032 0.749973 0.022060 S\n0.760748 0.262843 0.002095 S\n0.760748 0.758654 0.497906 S\n0.772087 0.250028 0.522059 S\n0.227968 0.250028 0.977940 S\n",
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],
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"formula_full": "Al2 Cu2 Sn2 S8",
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"spacegroup": 74
}
]
}