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"created_at": "2022-09-04T14:37:51.000808Z",
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"structure_string": "Cd8 I16\n1.0\n4.286986 -0.000000 0.000000\n-2.143493 3.712639 -0.000000\n0.000000 -0.000000 55.003051\nCd I\n8 16\ndirect\n0.666668 0.333333 0.906261 Cd\n0.666668 0.333333 0.781244 Cd\n0.666668 0.333333 0.531256 Cd\n0.666668 0.333333 0.281275 Cd\n0.000000 0.000000 0.156229 Cd\n0.666668 0.333333 0.031201 Cd\n0.666668 0.333333 0.656252 Cd\n0.666668 0.333333 0.406254 Cd\n0.000000 0.000000 0.874746 I\n0.000000 0.000000 0.749729 I\n0.333334 0.666667 0.937780 I\n0.333334 0.666667 0.312795 I\n0.000000 0.000000 0.624737 I\n0.333334 0.666667 0.187764 I\n0.333334 0.666667 0.437775 I\n0.000000 0.000000 0.249759 I\n0.333334 0.666667 0.062733 I\n0.000000 0.000000 0.374739 I\n0.333334 0.666667 0.687772 I\n0.333334 0.666667 0.562776 I\n0.000000 0.000000 0.999695 I\n0.333334 0.666667 0.812765 I\n0.666668 0.333333 0.124721 I\n0.000000 0.000000 0.499742 I\n",
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{
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"structure_string": "Mg24 P16\n1.0\n9.841071 0.000000 -3.479344\n-4.920535 8.522617 -3.479344\n-0.000000 0.000000 10.438031\nMg P\n24 16\ndirect\n0.525932 0.766449 0.533262 Mg\n0.025932 0.492671 0.759484 Mg\n0.233187 0.266449 0.740516 Mg\n0.266813 0.007329 0.033262 Mg\n0.233551 0.466739 0.474068 Mg\n0.759484 0.025932 0.492671 Mg\n0.266448 0.740517 0.233187 Mg\n0.033261 0.266813 0.007329 Mg\n0.492671 0.759484 0.025933 Mg\n0.740516 0.233187 0.266449 Mg\n0.007329 0.033261 0.266813 Mg\n0.474068 0.233552 0.466739 Mg\n0.466738 0.474068 0.233552 Mg\n0.766813 0.733552 0.259484 Mg\n0.974068 0.507329 0.240517 Mg\n0.992670 0.966739 0.733188 Mg\n0.259483 0.766813 0.733552 Mg\n0.966738 0.733187 0.992671 Mg\n0.507329 0.240516 0.974068 Mg\n0.240516 0.974068 0.507330 Mg\n0.533261 0.525932 0.766449 Mg\n0.766448 0.533262 0.525933 Mg\n0.733187 0.992671 0.966739 Mg\n0.733551 0.259484 0.766813 Mg\n0.773558 0.023558 0.750000 P\n0.976442 0.250000 0.226443 P\n0.476442 0.250000 0.726443 P\n0.726442 0.476443 0.250000 P\n0.750000 0.773558 0.023558 P\n0.750000 0.273558 0.523558 P\n0.226442 0.976443 0.250000 P\n0.500000 0.000000 0.000000 P\n0.273557 0.523558 0.750000 P\n0.250000 0.226442 0.976442 P\n-0.000000 0.500000 0.000000 P\n0.000000 0.000000 0.500000 P\n0.500000 0.500000 0.500000 P\n0.023557 0.750000 0.773558 P\n0.523557 0.750000 0.273558 P\n0.250000 0.726443 0.476443 P\n",
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"structure_string": "Cd8 I16\n1.0\n4.286489 -0.000000 -0.000000\n-2.143245 3.712209 -0.000000\n-0.000000 -0.000000 55.019231\nCd I\n8 16\ndirect\n0.000000 0.000000 0.781269 Cd\n0.000000 0.000000 0.406276 Cd\n0.000000 0.000000 0.906210 Cd\n0.666667 0.333333 0.031238 Cd\n0.666667 0.333333 0.281249 Cd\n0.000000 0.000000 0.156242 Cd\n0.666667 0.333333 0.656222 Cd\n0.000000 0.000000 0.531209 Cd\n0.666667 0.333333 0.374773 I\n0.000000 0.000000 0.624724 I\n0.333334 0.666667 0.937746 I\n0.333334 0.666667 0.312784 I\n0.666667 0.333333 0.749762 I\n0.666667 0.333333 0.874712 I\n0.333334 0.666667 0.187775 I\n0.000000 0.000000 0.249753 I\n0.333334 0.666667 0.437795 I\n0.333334 0.666667 0.062774 I\n-0.000000 -0.000000 -0.000260 I\n0.666667 0.333333 0.124744 I\n0.333334 0.666667 0.562743 I\n0.333334 0.666667 0.812789 I\n0.666667 0.333333 0.499710 I\n0.333334 0.666667 0.687758 I\n",
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"structure_string": "Cd8 I16\n1.0\n4.285919 -0.000000 0.000000\n-2.142960 3.711716 0.000000\n0.000000 -0.000000 55.037254\nCd I\n8 16\ndirect\n0.333333 0.666668 0.531250 Cd\n0.333333 0.666668 0.781235 Cd\n0.666667 0.333333 0.406268 Cd\n0.333333 0.666668 0.031250 Cd\n0.000000 0.000000 0.656232 Cd\n0.666667 0.333333 0.156272 Cd\n0.000000 0.000000 0.906228 Cd\n0.333333 0.666668 0.281264 Cd\n0.333333 0.666668 0.874731 I\n0.333333 0.666668 0.437764 I\n0.000000 0.000000 0.749736 I\n0.666667 0.333333 0.062756 I\n0.666667 0.333333 0.687752 I\n0.000000 0.000000 0.124751 I\n0.000000 0.000000 0.249746 I\n0.333333 0.666668 0.187769 I\n0.666667 0.333333 0.562762 I\n0.666667 0.333333 0.812754 I\n0.666667 0.333333 0.312764 I\n0.000000 0.000000 0.374748 I\n0.000000 0.000000 0.999744 I\n0.333333 0.666668 0.624735 I\n0.666667 0.333333 0.937749 I\n0.000000 0.000000 0.499738 I\n",
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"structure_string": "Cd8 I16\n1.0\n4.287276 -0.000000 -0.000000\n-2.143638 3.712890 0.000000\n-0.000000 -0.000000 55.008032\nCd I\n8 16\ndirect\n0.666667 0.333333 0.906255 Cd\n0.666667 0.333333 0.781253 Cd\n0.000000 0.000000 0.281204 Cd\n0.666667 0.333333 0.531257 Cd\n0.666667 0.333333 0.406261 Cd\n0.000000 0.000000 0.156265 Cd\n0.666667 0.333333 0.031219 Cd\n0.666667 0.333333 0.656257 Cd\n0.000000 0.000000 0.874745 I\n0.000000 0.000000 0.749740 I\n0.333333 0.666667 0.937770 I\n0.333333 0.666667 0.312732 I\n0.000000 0.000000 0.624747 I\n0.333333 0.666667 0.187778 I\n0.333333 0.666667 0.437778 I\n0.666667 0.333333 0.124756 I\n0.333333 0.666667 0.062751 I\n0.000000 0.000000 0.374749 I\n0.333333 0.666667 0.687772 I\n0.333333 0.666667 0.562777 I\n-0.000000 -0.000000 -0.000286 I\n0.333333 0.666667 0.812772 I\n0.666667 0.333333 0.249704 I\n0.000000 0.000000 0.499745 I\n",
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{
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"structure_string": "Cd8 I16\n1.0\n4.286956 -0.000000 -0.000000\n-2.143478 3.712612 0.000000\n-0.000000 -0.000000 55.019413\nCd I\n8 16\ndirect\n0.000000 0.000000 0.156346 Cd\n0.333333 0.666667 0.281312 Cd\n0.333333 0.666667 0.031358 Cd\n0.000000 0.000000 0.781282 Cd\n0.000000 0.000000 0.656341 Cd\n0.000000 0.000000 0.406301 Cd\n0.333333 0.666667 0.906399 Cd\n0.666667 0.333333 0.531303 Cd\n0.333333 0.666667 0.499781 I\n0.000000 0.000000 0.874886 I\n0.333333 0.666667 0.124848 I\n0.333333 0.666667 0.374798 I\n0.000000 0.000000 -0.000143 I\n0.666667 0.333333 0.937911 I\n0.666667 0.333333 0.312834 I\n0.666667 0.333333 0.437809 I\n0.000000 0.000000 0.562809 I\n0.666667 0.333333 0.812810 I\n0.000000 0.000000 0.249815 I\n0.333333 0.666667 0.749780 I\n0.666667 0.333333 0.187868 I\n0.333333 0.666667 0.624820 I\n0.666667 0.333333 0.687847 I\n0.666667 0.333333 0.062883 I\n",
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"structure_string": "Cd8 I16\n1.0\n4.286524 0.000000 0.000000\n-2.143262 3.712239 -0.000000\n-0.000000 0.000000 55.033429\nCd I\n8 16\ndirect\n0.666667 0.333333 0.906223 Cd\n0.666667 0.333333 0.781266 Cd\n0.666667 0.333333 0.531238 Cd\n0.666667 0.333333 0.156236 Cd\n0.333333 0.666667 0.031238 Cd\n0.333333 0.666667 0.406223 Cd\n0.333333 0.666667 0.656236 Cd\n0.333333 0.666667 0.281266 Cd\n0.666667 0.333333 0.249766 I\n0.666667 0.333333 0.374730 I\n0.000000 0.000000 0.812778 I\n0.333333 0.666667 0.874730 I\n0.000000 0.000000 0.062765 I\n0.666667 0.333333 -0.000255 I\n0.666667 0.333333 0.624743 I\n0.333333 0.666667 0.124743 I\n0.000000 0.000000 0.312778 I\n0.000000 0.000000 0.187761 I\n0.000000 0.000000 0.562765 I\n0.000000 0.000000 0.437751 I\n0.333333 0.666667 0.499745 I\n0.333333 0.666667 0.749766 I\n0.000000 0.000000 0.937751 I\n0.000000 0.000000 0.687761 I\n",
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{
"id": "jvasp-88834",
"created_at": "2022-09-04T14:35:50.908306Z",
"updated_at": "2022-09-04T14:35:50.908332Z",
"structure_string": "Na12 Sb4 Te12\n1.0\n9.568210 0.000000 -0.000000\n0.000000 9.568210 0.000000\n-0.000000 -0.000000 9.568210\nNa Sb Te\n12 4 12\ndirect\n0.586874 0.913126 0.086874 Na\n0.182274 0.182274 0.182274 Na\n0.317726 0.817726 0.682274 Na\n0.682274 0.317726 0.817726 Na\n0.913126 0.086874 0.586874 Na\n0.086874 0.586874 0.913126 Na\n0.413126 0.413126 0.413126 Na\n0.328791 0.171209 0.828791 Na\n0.171209 0.828791 0.328791 Na\n0.828791 0.328791 0.171209 Na\n0.671209 0.671209 0.671209 Na\n0.817726 0.682274 0.317726 Na\n0.541182 0.041182 0.458818 Sb\n0.958818 0.958818 0.958818 Sb\n0.458818 0.541182 0.041182 Sb\n0.041182 0.458818 0.541182 Sb\n0.257171 0.120997 0.503952 Te\n0.742829 0.620997 0.996047 Te\n0.379003 0.496047 0.757171 Te\n0.996047 0.742829 0.620997 Te\n0.496047 0.757171 0.379003 Te\n0.120997 0.503952 0.257171 Te\n0.503952 0.257171 0.120997 Te\n0.620997 0.996047 0.742829 Te\n0.879003 0.003953 0.242829 Te\n0.003953 0.242829 0.879003 Te\n0.242829 0.879003 0.003953 Te\n0.757171 0.379003 0.496047 Te\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Na",
"Sb",
"Te"
],
"chemical_system": "Na-Sb-Te",
"density": 4.348831781419618,
"density_atomic": 0.03196435429929059,
"volume": 875.9757740709757,
"volume_molar": 18.840176477876337,
"formula_full": "Na12 Sb4 Te12",
"formula_reduced": "Na3SbTe3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 0.2652637714285716,
"spacegroup": 198
},
{
"id": "jvasp-29612",
"created_at": "2022-09-04T14:38:02.158799Z",
"updated_at": "2022-09-04T14:38:02.158826Z",
"structure_string": "Cd8 I16\n1.0\n4.286555 -0.000000 0.000000\n-2.143277 3.712265 -0.000000\n0.000000 0.000000 55.049250\nCd I\n8 16\ndirect\n0.333333 0.666668 0.531262 Cd\n0.666666 0.333333 0.906326 Cd\n0.333333 0.666668 0.781273 Cd\n0.666666 0.333333 0.031141 Cd\n0.666666 0.333333 0.406302 Cd\n0.000000 0.000000 0.156051 Cd\n0.666666 0.333333 0.656287 Cd\n0.333333 0.666668 0.281414 Cd\n0.666666 0.333333 0.312894 I\n0.000000 0.000000 0.874808 I\n0.333333 0.666668 0.937808 I\n0.333333 0.666668 0.437785 I\n0.000000 0.000000 0.624766 I\n0.666666 0.333333 0.562749 I\n0.333333 0.666668 0.187536 I\n0.000000 0.000000 0.249919 I\n0.333333 0.666668 0.062644 I\n0.000000 0.000000 0.374790 I\n0.000000 0.000000 0.499746 I\n0.666666 0.333333 0.124558 I\n0.333333 0.666668 0.687773 I\n0.000000 0.000000 -0.000350 I\n0.666666 0.333333 0.812763 I\n0.000000 0.000000 0.749754 I\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Cd",
"I"
],
"chemical_system": "Cd-I",
"density": 5.55369843512724,
"density_atomic": 0.027397596422373313,
"volume": 875.9892521229059,
"volume_molar": 21.980544085546953,
"formula_full": "Cd8 I16",
"formula_reduced": "CdI2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0002133333333333,
"spacegroup": 156
}
]
}