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{
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{
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"structure_string": "V2 Ni2 P4 O16\n1.0\n4.760178 0.069205 0.000180\n0.014430 9.725201 -0.003740\n-0.000297 0.002207 5.722897\nV Ni P O\n2 2 4 16\ndirect\n0.545807 0.770411 0.250002 V\n0.454191 0.229589 0.749997 V\n0.940447 0.269632 0.250003 Ni\n0.059553 0.730367 0.750000 Ni\n0.410293 0.090255 0.249997 P\n0.589707 0.909745 0.750002 P\n0.871956 0.410405 0.750001 P\n0.128043 0.589594 0.250001 P\n0.717728 0.332635 0.543619 O\n0.717736 0.332628 0.956376 O\n0.736917 0.835784 0.963750 O\n0.736916 0.835781 0.536258 O\n0.263081 0.164219 0.463740 O\n0.263085 0.164216 0.036249 O\n0.826041 0.562816 0.750013 O\n0.274500 0.898881 0.749998 O\n0.813371 0.628538 0.250004 O\n0.186630 0.371463 0.749996 O\n0.282267 0.667368 0.043624 O\n0.725500 0.101118 0.250002 O\n0.331820 0.935262 0.249996 O\n0.668180 0.064738 0.749998 O\n0.173961 0.437184 0.250000 O\n0.282269 0.667367 0.456381 O\n",
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{
"id": "jvasp-119279",
"created_at": "2022-09-04T14:38:50.519522Z",
"updated_at": "2022-09-04T14:38:50.519553Z",
"structure_string": "Li4 Fe6 Te2 O16\n1.0\n5.866439 -0.093361 -0.014109\n2.806306 4.996156 -1.610272\n-0.055061 0.105373 10.127893\nLi Fe Te O\n4 6 2 16\ndirect\n0.292636 0.404785 0.570654 Li\n0.795741 0.396512 0.071112 Li\n0.207293 0.595270 0.929347 Li\n0.704338 0.603423 0.428886 Li\n0.250054 0.999963 0.250000 Fe\n0.749951 0.000039 0.749997 Fe\n0.495778 -0.003839 0.002135 Fe\n0.750051 0.999957 0.249998 Fe\n0.249945 0.000061 0.750008 Fe\n0.004238 0.003818 0.497867 Fe\n0.749945 0.500036 0.749990 Te\n0.250048 0.499969 0.250006 Te\n0.095749 0.263577 0.635759 O\n0.356161 0.758671 0.366449 O\n0.857741 0.756153 0.865298 O\n0.896406 0.749754 0.359136 O\n0.404150 0.736495 0.864230 O\n0.603694 0.250174 0.140872 O\n0.143923 0.241275 0.133564 O\n0.595824 0.805390 0.145925 O\n0.352425 0.252249 0.365372 O\n0.868818 0.244246 0.862483 O\n0.904278 0.194531 0.354068 O\n0.424579 0.188334 0.859388 O\n0.631079 0.755836 0.637505 O\n0.075325 0.811745 0.640621 O\n0.642162 0.243911 0.634691 O\n0.147677 0.747674 0.134635 O\n",
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{
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"created_at": "2022-09-04T14:38:50.180430Z",
"updated_at": "2022-09-04T14:38:50.180455Z",
"structure_string": "Co3 Sb1 P4 O16\n1.0\n5.759717 -0.000000 0.000000\n0.000000 4.735011 -0.027772\n-0.000000 -0.085290 9.732297\nCo Sb P O\n3 1 4 16\ndirect\n-0.000000 0.059961 0.268830 Co\n-0.000000 0.433582 0.776314 Co\n0.500000 0.586540 0.233897 Co\n0.500000 0.933681 0.714953 Sb\n0.500000 0.134938 0.406513 P\n0.500000 0.366426 0.917792 P\n-0.000000 0.619181 0.096114 P\n-0.000000 0.878614 0.573822 P\n0.792507 0.717833 0.653625 O\n0.500000 0.814729 0.404839 O\n0.500000 0.683961 0.882107 O\n0.207043 0.783579 0.170750 O\n0.792957 0.783579 0.170750 O\n-0.000000 0.671011 0.941286 O\n0.500000 0.328082 0.069165 O\n-0.000000 0.188368 0.610240 O\n0.293209 0.208351 0.838286 O\n-0.000000 0.299653 0.115762 O\n0.207493 0.717833 0.653625 O\n0.715274 0.274775 0.337381 O\n0.284727 0.274775 0.337381 O\n0.500000 0.225232 0.565513 O\n0.706792 0.208351 0.838286 O\n-0.000000 0.806959 0.422775 O\n",
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{
"id": "jvasp-119521",
"created_at": "2022-09-04T14:38:49.944640Z",
"updated_at": "2022-09-04T14:38:49.944667Z",
"structure_string": "Li4 Cr2 Co6 O16\n1.0\n4.924623 -0.038350 2.889079\n1.687271 9.165518 2.880765\n-0.040400 -0.008436 5.709312\nLi Cr Co O\n4 2 6 16\ndirect\n0.560373 0.318664 0.560484 Li\n0.060362 0.818662 0.060558 Li\n0.937180 0.188270 0.937281 Li\n0.437171 0.688267 0.437301 Li\n0.252624 0.241740 0.252834 Cr\n0.752616 0.741742 0.752895 Cr\n0.000187 0.501060 0.498552 Co\n0.500151 0.001080 0.500169 Co\n0.998687 0.001119 0.500118 Co\n0.000157 0.501082 0.000113 Co\n0.498699 0.501121 0.000062 Co\n0.500176 0.001062 -0.001390 Co\n0.353389 0.381181 0.911993 O\n0.101898 0.617097 0.640434 O\n0.601910 0.117097 0.140484 O\n0.640546 0.617042 0.102110 O\n0.140563 0.117057 0.602094 O\n0.853369 0.881181 0.412066 O\n0.411987 0.881090 0.853464 O\n0.367584 0.897073 0.367687 O\n0.853422 0.881169 0.853440 O\n0.353430 0.381170 0.353378 O\n0.131343 0.606355 0.131107 O\n0.631332 0.106356 0.631169 O\n0.140602 0.117041 0.140301 O\n0.867598 0.397073 0.867630 O\n0.911999 0.381092 0.353405 O\n0.640636 0.617054 0.640257 O\n",
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"updated_at": "2022-09-04T14:38:50.240161Z",
"structure_string": "Ce8 S8 Cl4 O2\n1.0\n9.251590 -0.038560 0.000000\n-4.743774 7.942922 0.000000\n-0.000000 -0.000000 6.915962\nCe S Cl O\n8 8 4 2\ndirect\n0.317781 0.682219 0.710503 Ce\n0.682219 0.317781 0.210504 Ce\n0.195418 0.804582 0.263305 Ce\n0.192817 0.391861 0.244177 Ce\n0.608139 0.807183 0.244177 Ce\n0.804582 0.195418 0.763305 Ce\n0.807183 0.608138 0.744177 Ce\n0.391862 0.192817 0.744177 Ce\n0.869771 0.130229 0.140785 S\n0.130230 0.869770 0.640785 S\n0.948455 0.469846 0.479005 S\n0.530154 0.051545 0.479005 S\n0.051545 0.530154 0.979005 S\n0.469846 0.948454 0.979005 S\n0.461117 0.538883 0.958052 S\n0.538883 0.461117 0.458052 S\n0.132179 0.263374 0.639861 Cl\n0.736626 0.867821 0.639861 Cl\n0.867821 0.736625 0.139861 Cl\n0.263374 0.132179 0.139861 Cl\n0.334068 0.665932 0.365167 O\n0.665933 0.334067 0.865167 O\n",
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{
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"created_at": "2022-09-04T14:38:54.338859Z",
"updated_at": "2022-09-04T14:38:54.338894Z",
"structure_string": "Te4 H4 O6 F8\n1.0\n10.612514 0.025370 5.321965\n9.691711 4.307797 0.901267\n0.006706 -0.031188 6.223231\nTe H O F\n4 4 6 8\ndirect\n0.692235 0.410027 0.082759 Te\n0.814978 0.082758 0.410026 Te\n0.839973 0.557764 0.435022 Te\n0.167241 0.435022 0.557764 Te\n0.437965 0.761113 0.806788 H\n0.994133 0.806788 0.761113 H\n0.488886 0.812036 0.255867 H\n0.443212 0.255866 0.812035 H\n0.526875 0.207421 0.604536 O\n0.661166 0.604537 0.207422 O\n0.042578 0.723125 0.588833 O\n0.645463 0.588833 0.723125 O\n0.537109 0.462891 0.462890 O\n0.787109 0.712891 0.712890 O\n0.565148 0.355088 0.847971 F\n0.231793 0.847972 0.355088 F\n0.894911 0.684852 0.018207 F\n0.402028 0.018206 0.684851 F\n0.211029 0.153191 0.359113 F\n0.276667 0.359114 0.153191 F\n0.096810 0.038970 0.973332 F\n0.890885 0.973334 0.038971 F\n",
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"structure_string": "Li2 Zr6 Mn1 Cl15\n1.0\n8.472628 -0.005770 -2.907234\n-4.322129 7.287294 -2.907234\n0.003289 0.005770 8.957534\nLi Zr Mn Cl\n2 6 1 15\ndirect\n0.250000 0.750000 0.500000 Li\n0.750000 0.250000 0.500000 Li\n0.760457 0.760456 0.000001 Zr\n-0.000000 0.230720 0.230721 Zr\n0.230721 0.000000 0.230721 Zr\n0.239543 0.239543 0.000000 Zr\n-0.000000 0.769279 0.769279 Zr\n0.769280 0.000000 0.769279 Zr\n0.000000 0.000000 0.000000 Mn\n0.753679 0.753678 0.507358 Cl\n0.252536 0.502949 0.250415 Cl\n0.002121 0.252536 0.749585 Cl\n0.753679 0.246321 0.000000 Cl\n0.252536 0.002121 0.749585 Cl\n0.502950 0.252536 0.250415 Cl\n0.500000 0.000000 0.500000 Cl\n0.747464 -0.002121 0.250415 Cl\n-0.002122 0.747464 0.250415 Cl\n0.246321 0.246321 0.492642 Cl\n0.497050 0.747464 0.749586 Cl\n-0.000000 0.500000 0.500000 Cl\n0.500000 0.500000 0.000000 Cl\n0.246321 0.753678 0.000000 Cl\n0.747464 0.497050 0.749586 Cl\n",
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"created_at": "2022-09-04T14:38:50.207974Z",
"updated_at": "2022-09-04T14:38:50.208004Z",
"structure_string": "Mg2 Si2 H12 O12\n1.0\n5.164977 -0.000000 0.000000\n0.000000 5.115752 0.006663\n-0.000000 -0.001061 7.320674\nMg Si H O\n2 2 12 12\ndirect\n0.008020 0.752297 0.251245 Mg\n0.508020 0.247703 0.748754 Mg\n0.507691 0.252156 0.249337 Si\n0.007690 0.747844 0.750662 Si\n0.687660 0.591294 0.952096 H\n0.187660 0.408706 0.047903 H\n0.354413 0.929380 0.450097 H\n0.957505 0.227834 0.268950 H\n0.457505 0.772166 0.731049 H\n0.854414 0.070620 0.549902 H\n0.042689 0.299399 0.774465 H\n0.708413 0.035013 0.013195 H\n0.208412 0.964987 0.986804 H\n0.794988 0.539872 0.509801 H\n0.294987 0.460128 0.490198 H\n0.542690 0.700601 0.225534 H\n0.849866 0.052806 0.685640 O\n0.349866 0.947194 0.314359 O\n0.666861 0.560970 0.187029 O\n0.166861 0.439030 0.812970 O\n0.812839 0.111549 0.311198 O\n0.041963 0.870600 0.980290 O\n0.541964 0.129399 0.019708 O\n0.963984 0.628920 0.520413 O\n0.463984 0.371079 0.479586 O\n0.204111 0.399989 0.184393 O\n0.312838 0.888451 0.688801 O\n0.704111 0.600011 0.815606 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Mg",
"Si",
"H",
"O"
],
"chemical_system": "H-Mg-O-Si",
"density": 2.651517561161086,
"density_atomic": 0.14475347795265844,
"volume": 193.43231261881934,
"volume_molar": 4.160273621867337,
"formula_full": "Mg2 Si2 H12 O12",
"formula_reduced": "MgSi(HO)6",
"formula_anonymous": "ABC6D6",
"energy_above_hull": 2.718247760714285,
"spacegroup": 4
},
{
"id": "jvasp-111913",
"created_at": "2022-09-04T14:38:49.953864Z",
"updated_at": "2022-09-04T14:38:49.953889Z",
"structure_string": "Sr4 U2 Fe2 O12\n1.0\n5.687881 0.000000 0.000000\n0.000000 4.667668 3.341166\n0.000000 -0.048845 9.868225\nSr U Fe O\n4 2 2 12\ndirect\n0.487885 0.255441 0.247907 Sr\n0.012115 0.255441 0.747908 Sr\n0.512115 0.744558 0.752094 Sr\n0.987885 0.744559 0.252093 Sr\n0.500000 0.000000 0.000000 U\n0.000000 -0.000000 0.500000 U\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500001 Fe\n0.723768 0.270602 0.472724 O\n0.242447 0.303607 0.473151 O\n0.996207 0.792411 0.759870 O\n0.496207 0.207588 0.740132 O\n0.276232 0.729398 0.527277 O\n0.223768 0.729398 0.027277 O\n0.257553 0.303606 0.973152 O\n0.776232 0.270601 0.972724 O\n0.003793 0.207588 0.240131 O\n0.757553 0.696393 0.526850 O\n0.742447 0.696393 0.026849 O\n0.503793 0.792412 0.259869 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"U",
"Fe",
"O"
],
"chemical_system": "Fe-O-Sr-U",
"density": 7.138168685761016,
"density_atomic": 0.07606843451348896,
"volume": 262.9211463061392,
"volume_molar": 7.91674075918062,
"formula_full": "Sr4 U2 Fe2 O12",
"formula_reduced": "Sr2UFeO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.432928512,
"spacegroup": 14
}
]
}