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{
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{
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"structure_string": "Al2 I6 O18\n1.0\n4.510520 -7.812450 -0.000000\n4.510520 7.812450 0.000000\n0.000000 0.000000 5.190207\nAl I O\n2 6 18\ndirect\n0.333333 0.666667 0.085612 Al\n0.666667 0.333333 0.585612 Al\n0.335340 0.312341 0.217169 I\n0.664660 0.687659 0.717170 I\n0.022997 0.335340 0.717170 I\n0.977003 0.664660 0.217169 I\n0.312341 0.977003 0.717170 I\n0.687659 0.022997 0.217169 I\n0.046476 0.216033 0.979205 O\n0.714580 0.519285 0.811021 O\n0.953524 0.783968 0.479204 O\n0.422348 0.869989 0.877038 O\n0.552359 0.422348 0.377037 O\n0.830442 0.046476 0.479204 O\n0.447641 0.577652 0.877038 O\n0.169558 0.953524 0.979205 O\n0.480715 0.195295 0.811021 O\n0.577652 0.130011 0.377037 O\n0.804705 0.285420 0.811021 O\n0.869989 0.447641 0.377037 O\n0.195295 0.714580 0.311020 O\n0.285420 0.480715 0.311020 O\n0.519285 0.804705 0.311020 O\n0.130011 0.552359 0.877038 O\n0.216033 0.169558 0.479204 O\n0.783967 0.830442 0.979205 O\n",
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{
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"structure_string": "Li8 P4 O14\n1.0\n-5.190008 0.002372 -0.001450\n2.561606 6.626573 0.034622\n-0.004314 -2.047300 -8.287765\nLi P O\n8 4 14\ndirect\n0.252791 0.145080 0.012736 Li\n0.747208 0.854919 0.987264 Li\n0.605297 0.583303 0.241976 Li\n0.394702 0.416696 0.758023 Li\n0.975011 0.325211 0.211262 Li\n0.024987 0.674788 0.788737 Li\n0.949770 0.246190 0.552282 Li\n0.050229 0.753809 0.447718 Li\n0.782789 0.225005 0.848506 P\n0.217210 0.774994 0.151493 P\n0.430180 0.213826 0.371328 P\n0.569818 0.786174 0.628671 P\n0.319594 0.271756 0.532097 O\n0.731347 0.040726 0.682143 O\n0.268651 0.959273 0.317857 O\n0.340323 0.296980 0.237652 O\n0.659675 0.703019 0.762348 O\n0.680405 0.728243 0.467903 O\n0.484837 0.737418 0.121887 O\n0.259796 0.743125 0.620694 O\n0.119781 0.849201 0.015589 O\n0.008388 0.401980 0.795985 O\n0.991610 0.598020 0.204014 O\n0.880218 0.150798 0.984410 O\n0.740203 0.256874 0.379306 O\n0.515162 0.262581 0.878113 O\n",
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{
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"structure_string": "Na6 Si2 Sn2 B2 O14\n1.0\n0.000000 5.312196 0.025075\n6.732075 0.000000 0.000000\n0.000000 -0.213732 -9.063416\nNa Si Sn B O\n6 2 2 2 14\ndirect\n0.232558 0.750001 0.080950 Na\n0.746623 0.993223 0.248139 Na\n0.746623 0.506778 0.248139 Na\n0.253378 0.493222 0.751862 Na\n0.253378 0.006778 0.751862 Na\n0.767443 0.250000 0.919051 Na\n0.283744 0.750001 0.423884 Si\n0.716257 0.250000 0.576117 Si\n0.783571 0.750001 0.659816 Sn\n0.216430 0.250000 0.340185 Sn\n0.279573 0.250000 0.060070 B\n0.720428 0.750001 0.939931 B\n0.523512 0.750001 0.830009 O\n0.794293 0.058477 0.679888 O\n0.794293 0.441523 0.679888 O\n0.406545 0.250000 0.541440 O\n0.143225 0.750001 0.582204 O\n0.856776 0.250000 0.417797 O\n0.678574 0.750001 0.084944 O\n0.205708 0.558477 0.320113 O\n0.205708 0.941524 0.320113 O\n0.476489 0.250000 0.169992 O\n0.040414 0.250000 0.123705 O\n0.959587 0.750001 0.876296 O\n0.593456 0.750001 0.458561 O\n0.321427 0.250000 0.915057 O\n",
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"structure_string": "Li2 V4 Si4 O16\n1.0\n0.000000 5.680002 -0.000015\n5.729154 0.000000 0.000000\n0.000000 -0.000022 -7.937244\nLi V Si O\n2 4 4 16\ndirect\n0.685738 0.500000 0.249998 Li\n0.314262 0.500000 0.750000 Li\n0.000000 0.273491 0.000000 V\n0.000000 0.726507 0.500000 V\n0.721385 0.000000 0.249999 V\n0.278615 0.000000 0.749999 V\n0.238859 0.755702 0.121136 Si\n0.238859 0.244296 0.378865 Si\n0.761141 0.244296 0.621134 Si\n0.761141 0.755702 0.878863 Si\n0.485166 0.233172 0.272271 O\n0.228843 0.008222 0.505217 O\n0.228844 0.991776 0.994783 O\n0.230174 0.513557 0.010281 O\n0.230174 0.486441 0.489720 O\n0.485165 0.766828 0.227729 O\n0.514835 0.766828 0.772270 O\n0.771157 0.008222 0.494782 O\n0.769826 0.513557 0.989718 O\n0.769826 0.486441 0.510279 O\n0.771156 0.991776 0.005216 O\n0.003780 0.237382 0.248179 O\n0.996221 0.762617 0.748179 O\n0.996220 0.237382 0.751819 O\n0.514834 0.233172 0.727728 O\n0.003779 0.762617 0.251820 O\n",
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"structure_string": "Mg4 Mn6 O16\n1.0\n2.899860 5.694973 0.000000\n-2.899860 5.694973 0.000000\n0.000000 0.000000 8.341550\nMg Mn O\n4 6 16\ndirect\n0.143663 0.143663 0.607210 Mg\n0.356336 0.356336 0.107210 Mg\n0.643663 0.643663 0.892790 Mg\n0.856336 0.856336 0.392790 Mg\n0.870801 0.370801 0.250000 Mn\n0.500000 0.500000 0.500000 Mn\n0.629199 0.129199 0.750000 Mn\n0.129199 0.629199 0.750000 Mn\n0.370801 0.870801 0.250000 Mn\n0.000000 0.000000 0.000000 Mn\n-0.000380 -0.000380 0.235015 O\n0.883511 0.344982 0.025862 O\n0.655017 0.116489 0.974138 O\n0.500380 0.500380 0.735015 O\n0.725478 0.725478 0.238086 O\n0.499620 0.499620 0.264985 O\n0.774521 0.774521 0.738086 O\n0.116489 0.655017 0.974138 O\n0.274522 0.274522 0.761914 O\n0.000380 0.000380 0.764985 O\n0.344982 0.883511 0.025862 O\n0.616489 0.155017 0.525862 O\n0.383511 0.844982 0.474138 O\n0.155017 0.616489 0.525862 O\n0.225478 0.225478 0.261914 O\n0.844982 0.383511 0.474138 O\n",
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"created_at": "2022-09-04T14:37:32.719229Z",
"updated_at": "2022-09-04T14:37:32.719257Z",
"structure_string": "Ca10 Si4 N12\n1.0\n-3.086642 -5.004027 0.501728\n-3.086642 5.004027 0.501728\n-0.018214 0.000000 -12.017490\nCa Si N\n10 4 12\ndirect\n0.729892 0.379371 0.261439 Ca\n0.379371 0.729892 0.261439 Ca\n0.270107 0.620628 0.738561 Ca\n0.620628 0.270107 0.738561 Ca\n0.089979 0.089979 0.207056 Ca\n0.910020 0.910020 0.792944 Ca\n0.811995 0.188004 0.500000 Ca\n0.188004 0.811995 0.500000 Ca\n0.758796 0.241203 -0.000000 Ca\n0.241203 0.758796 -0.000000 Ca\n0.323408 0.323408 0.931171 Si\n0.676590 0.676590 0.068828 Si\n0.349037 0.349037 0.425141 Si\n0.650962 0.650962 0.574859 Si\n0.356294 0.356294 0.574863 N\n0.093661 0.388359 0.362120 N\n0.388359 0.093661 0.362120 N\n0.906338 0.611639 0.637879 N\n0.611639 0.906338 0.637879 N\n0.947416 0.657319 0.127394 N\n0.657319 0.947416 0.127394 N\n0.052583 0.342679 0.872606 N\n0.342679 0.052583 0.872606 N\n0.390182 0.390182 0.085161 N\n0.609817 0.609817 0.914839 N\n0.643705 0.643705 0.425137 N\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Ca",
"Si",
"N"
],
"chemical_system": "Ca-N-Si",
"density": 3.0462715580182063,
"density_atomic": 0.07001912782010972,
"volume": 371.3271045991624,
"volume_molar": 8.600708045766922,
"formula_full": "Ca10 Si4 N12",
"formula_reduced": "Ca5(SiN3)2",
"formula_anonymous": "A2B5C6",
"energy_above_hull": 3.2068322153846154,
"spacegroup": 12
},
{
"id": "jvasp-40129",
"created_at": "2022-09-04T14:37:19.429499Z",
"updated_at": "2022-09-04T14:37:19.429525Z",
"structure_string": "Ca2 Re2 H8 Cl2 O12\n1.0\n3.516902 7.117475 -0.000000\n-3.516902 7.117475 -0.000000\n0.000000 -0.000000 6.686298\nCa Re H Cl O\n2 2 8 2 12\ndirect\n0.412099 0.412099 0.250000 Ca\n0.587901 0.587901 0.750000 Ca\n0.242818 0.242818 0.750000 Re\n0.757183 0.757183 0.250000 Re\n0.839427 0.251395 0.066386 H\n0.160576 0.748605 0.566386 H\n0.748605 0.160576 0.933615 H\n0.251395 0.839427 0.433614 H\n0.160576 0.748605 0.933615 H\n0.839427 0.251395 0.433614 H\n0.251395 0.839427 0.066386 H\n0.748605 0.160576 0.566386 H\n0.116890 0.116890 0.250000 Cl\n0.883111 0.883111 0.750000 Cl\n0.316479 0.316479 0.540371 O\n0.683522 0.683522 0.040371 O\n0.683522 0.683522 0.459630 O\n0.316479 0.316479 0.959630 O\n0.372191 0.969251 0.750000 O\n0.627810 0.030750 0.250000 O\n0.030750 0.627810 0.250000 O\n0.969251 0.372191 0.750000 O\n0.706062 0.293938 0.500000 O\n0.293938 0.706062 0.000000 O\n0.293938 0.706062 0.500000 O\n0.706062 0.293938 0.000000 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Ca",
"Re",
"H",
"Cl",
"O"
],
"chemical_system": "Ca-Cl-H-O-Re",
"density": 3.589261427832278,
"density_atomic": 0.07767323736252314,
"volume": 334.73562945047064,
"volume_molar": 7.7531733766843685,
"formula_full": "Ca2 Re2 H8 Cl2 O12",
"formula_reduced": "CaReH4ClO6",
"formula_anonymous": "ABCD4E6",
"energy_above_hull": 2.834449499038461,
"spacegroup": 63
}
]
}