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{
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{
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{
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"structure_string": "Li6 Fe4 O2 F10\n1.0\n5.088848 0.041801 -0.015513\n-1.633570 4.819771 -0.013455\n-1.701794 -2.396033 8.880943\nLi Fe O F\n6 4 2 10\ndirect\n0.791564 0.541550 0.083336 Li\n0.876908 0.126993 0.253693 Li\n0.541750 0.791497 0.583334 Li\n0.468273 0.218339 0.436935 Li\n0.114998 0.864945 0.729722 Li\n0.206587 0.456493 0.912970 Li\n0.291571 0.041522 0.083330 Fe\n0.041576 0.291715 0.583331 Fe\n0.364718 0.614853 0.229430 Fe\n0.718773 0.968606 0.937240 Fe\n0.544534 0.788895 0.083297 O\n0.038965 0.294527 0.083368 O\n0.118492 0.887752 0.254083 F\n0.800696 0.532595 0.583311 F\n0.635498 0.366361 0.253918 F\n0.676794 0.965778 0.418766 F\n0.367566 0.656444 0.747882 F\n0.241845 0.453020 0.418758 F\n0.282496 0.050849 0.583356 F\n0.445726 0.214812 0.912703 F\n0.880356 0.091417 0.747924 F\n0.966992 0.697698 0.912640 F\n",
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"structure_string": "K12 U4 O8 F20\n1.0\n8.309203 0.000002 -3.740145\n-1.683518 8.136869 -3.740143\n0.000260 0.000318 11.100623\nK U O F\n12 4 8 20\ndirect\n0.125000 0.375000 0.250000 K\n0.874999 0.625000 0.750000 K\n0.625000 0.875000 0.250000 K\n0.375000 0.125000 0.750000 K\n0.229285 -0.000851 0.029259 K\n0.030109 0.729285 0.529259 K\n0.499149 0.299974 0.529259 K\n0.799973 0.530109 0.029259 K\n0.770715 0.000851 0.970741 K\n0.969890 0.270715 0.470742 K\n0.500851 0.700026 0.470742 K\n0.200026 0.469891 0.970741 K\n0.396694 0.646694 0.793388 U\n0.603306 0.353306 0.206612 U\n0.853306 0.103306 0.706612 U\n0.146694 0.896694 0.293388 U\n0.653148 0.154710 0.204990 O\n0.050280 0.153148 0.704989 O\n0.654709 0.051841 0.704990 O\n0.551841 0.550280 0.204990 O\n0.346851 0.845291 0.795011 O\n0.949720 0.846852 0.295011 O\n0.345290 0.948159 0.295011 O\n0.448159 0.449720 0.795011 O\n0.019852 0.769852 0.039704 F\n0.126682 0.545099 0.713725 F\n0.168625 0.626682 0.213725 F\n0.045099 0.087043 0.213725 F\n0.587042 0.668626 0.713725 F\n0.269852 0.519852 0.539704 F\n0.873318 0.454901 0.286276 F\n0.954900 0.912957 0.786276 F\n0.351396 0.727445 0.994000 F\n0.266555 0.851397 0.494000 F\n0.227444 0.142604 0.494000 F\n0.642603 0.766556 0.994000 F\n0.648603 0.272555 0.006000 F\n0.733444 0.148603 0.506000 F\n0.412957 0.331374 0.286275 F\n0.357396 0.233444 0.006000 F\n0.980147 0.230148 0.960296 F\n0.730147 0.480148 0.460296 F\n0.831374 0.373318 0.786276 F\n0.772555 0.857396 0.506000 F\n",
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"structure_string": "Mo2 Pb6 Cl4 O10\n1.0\n5.632647 0.000000 0.000000\n-2.816324 6.552494 -0.000000\n0.000000 0.000000 11.130250\nMo Pb Cl O\n2 6 4 10\ndirect\n0.233735 0.467470 0.250000 Mo\n0.766265 0.532530 0.750000 Mo\n0.349456 0.698911 0.532809 Pb\n0.650544 0.301089 0.032809 Pb\n0.349456 0.698911 0.967191 Pb\n0.100802 0.201604 0.750000 Pb\n0.650544 0.301089 0.467191 Pb\n0.899199 0.798395 0.250000 Pb\n0.000000 0.000000 0.000000 Cl\n0.517840 0.035680 0.750000 Cl\n0.482161 0.964319 0.250000 Cl\n0.000000 0.000000 0.500000 Cl\n0.103722 0.207444 0.250000 O\n0.037768 0.541645 0.368839 O\n0.496124 0.458354 0.631161 O\n0.962232 0.458354 0.868839 O\n0.962232 0.458354 0.631161 O\n0.896278 0.792556 0.750000 O\n0.496124 0.458354 0.868839 O\n0.037768 0.541645 0.131161 O\n0.503876 0.541645 0.368839 O\n0.503876 0.541645 0.131161 O\n",
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"H",
"C",
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"O"
],
"chemical_system": "B-C-H-N-O",
"density": 1.5978148833664698,
"density_atomic": 0.12401083131699232,
"volume": 677.3601878797347,
"volume_molar": 4.856140948371199,
"formula_full": "B4 H40 C8 N20 O12",
"formula_reduced": "BH10C2N5O3",
"formula_anonymous": "AB2C3D5E10",
"energy_above_hull": 4.511779968253968,
"spacegroup": 19
},
{
"id": "jvasp-112651",
"created_at": "2022-09-04T14:38:43.068332Z",
"updated_at": "2022-09-04T14:38:43.068354Z",
"structure_string": "Rb1 Ba3 Ga5 Se10 Cl2\n1.0\n7.843422 0.032790 -3.741626\n-1.846536 7.668806 -3.814266\n0.069311 -0.009561 9.957348\nRb Ba Ga Se Cl\n1 3 5 10 2\ndirect\n0.489089 0.353154 0.229889 Rb\n0.748483 0.874474 0.230277 Ba\n0.119556 0.508933 0.773511 Ba\n0.637312 0.236647 0.770061 Ba\n0.006897 0.002218 0.001125 Ga\n0.071103 0.474519 0.337635 Ga\n0.257759 0.852709 0.320859 Ga\n0.145177 0.935491 0.670294 Ga\n0.527747 0.735222 0.664808 Ga\n0.443387 0.953526 0.858097 Se\n0.045579 0.576068 0.139657 Se\n0.807733 0.716454 0.855468 Se\n0.042330 0.144887 0.851196 Se\n0.289440 0.936358 0.131079 Se\n0.167835 0.075379 0.511766 Se\n0.550811 0.823093 0.470438 Se\n0.931739 0.658583 0.496444 Se\n0.346778 0.447833 0.529011 Se\n0.865321 0.192778 0.153377 Se\n0.500311 0.507524 0.992881 Cl\n0.755605 0.244156 0.512123 Cl\n",
"nsites": 21,
"nelements": 5,
"elements": [
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"Ba",
"Ga",
"Se",
"Cl"
],
"chemical_system": "Ba-Cl-Ga-Rb-Se",
"density": 4.713911844609575,
"density_atomic": 0.03493233350513335,
"volume": 601.1622440543237,
"volume_molar": 17.239445968060046,
"formula_full": "Rb1 Ba3 Ga5 Se10 Cl2",
"formula_reduced": "RbBa3Ga5(Se5Cl)2",
"formula_anonymous": "AB2C3D5E10",
"energy_above_hull": 0.5543614922222223,
"spacegroup": 1
},
{
"id": "jvasp-54978",
"created_at": "2022-09-04T14:38:33.774269Z",
"updated_at": "2022-09-04T14:38:33.774293Z",
"structure_string": "Hf2 Hg6 Se4 Cl12\n1.0\n0.000000 6.556374 0.070696\n7.538148 0.000000 0.000000\n0.000000 -0.548010 -13.291201\nHf Hg Se Cl\n2 6 4 12\ndirect\n0.500000 0.000000 -0.000000 Hf\n0.500000 0.500000 0.500000 Hf\n0.997767 0.304820 0.264741 Hg\n-0.000000 0.000000 0.500000 Hg\n0.002233 0.804820 0.235259 Hg\n0.002233 0.695181 0.735258 Hg\n0.997767 0.195180 0.764741 Hg\n0.000000 0.500000 0.000000 Hg\n0.194236 0.537920 0.170507 Se\n0.805763 0.462081 0.829493 Se\n0.194236 0.962081 0.670507 Se\n0.805763 0.037920 0.329493 Se\n0.176504 0.859982 0.942342 Cl\n0.823495 0.140018 0.057657 Cl\n0.176504 0.640018 0.442342 Cl\n0.372292 0.285474 0.932540 Cl\n0.372292 0.214526 0.432540 Cl\n0.641696 0.561398 0.335871 Cl\n0.641696 0.938602 0.835871 Cl\n0.358303 0.438602 0.664128 Cl\n0.627707 0.714526 0.067460 Cl\n0.823495 0.359982 0.557657 Cl\n0.358303 0.061398 0.164128 Cl\n0.627707 0.785475 0.567459 Cl\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Hg",
"Se",
"Cl"
],
"chemical_system": "Cl-Hf-Hg-Se",
"density": 5.821252633413788,
"density_atomic": 0.03655205181003348,
"volume": 656.5978874382105,
"volume_molar": 16.475520420298082,
"formula_full": "Hf2 Hg6 Se4 Cl12",
"formula_reduced": "HfHg3(SeCl3)2",
"formula_anonymous": "AB2C3D6",
"energy_above_hull": 0.3035398281944447,
"spacegroup": 14
},
{
"id": "jvasp-40731",
"created_at": "2022-09-04T14:38:31.993201Z",
"updated_at": "2022-09-04T14:38:31.993236Z",
"structure_string": "Li6 V2 B4 O12\n1.0\n5.094915 0.031469 0.019817\n0.063760 5.833488 -0.270242\n0.072381 1.672385 7.568712\nLi V B O\n6 2 4 12\ndirect\n0.169762 0.812580 0.895780 Li\n0.343790 0.988370 0.241910 Li\n0.339851 0.739677 0.589045 Li\n0.660150 0.260324 0.410956 Li\n0.656211 0.011631 0.758091 Li\n0.830238 0.187421 0.104221 Li\n0.154879 0.507420 0.248418 V\n0.845122 0.492581 0.751583 V\n0.662057 0.655917 0.076063 B\n0.841983 0.826033 0.415418 B\n0.158018 0.173968 0.584583 B\n0.337944 0.344084 0.923937 B\n0.781960 0.496130 0.208078 O\n0.105478 0.763738 0.391515 O\n0.218041 0.503871 0.791923 O\n0.199848 0.246832 0.070848 O\n0.285474 0.275480 0.428405 O\n0.287666 0.011801 0.698938 O\n0.395114 0.702864 0.095536 O\n0.604886 0.297137 0.904465 O\n0.712335 0.988200 0.301063 O\n0.714526 0.724521 0.571596 O\n0.800152 0.753169 0.929153 O\n0.894522 0.236263 0.608486 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"V",
"B",
"O"
],
"chemical_system": "B-Li-O-V",
"density": 2.767909265140443,
"density_atomic": 0.10561928798013506,
"volume": 227.2312231882678,
"volume_molar": 5.701743379611353,
"formula_full": "Li6 V2 B4 O12",
"formula_reduced": "Li3V(BO3)2",
"formula_anonymous": "AB2C3D6",
"energy_above_hull": 2.8309866972222224,
"spacegroup": 2
}
]
}