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{
"id": "mp-1200062",
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"structure_string": "Ga32 Rh6\n1.0\n3.291888 -15.309012 0.000000\n3.291888 15.309012 0.000000\n0.000000 0.000000 6.583490\nGa Rh\n32 6\ndirect\n0.920288 0.079712 0.500000 Ga\n0.079712 0.920288 0.500000 Ga\n0.579712 0.420288 0.000000 Ga\n0.420288 0.579712 0.000000 Ga\n0.759087 0.240913 0.500000 Ga\n0.240913 0.759087 0.500000 Ga\n0.740913 0.259087 0.000000 Ga\n0.259087 0.740913 0.000000 Ga\n0.115872 0.183216 0.150845 Ga\n0.884128 0.816784 0.150845 Ga\n0.183216 0.115872 0.849155 Ga\n0.816784 0.884128 0.849155 Ga\n0.384128 0.316784 0.349155 Ga\n0.615872 0.683216 0.349155 Ga\n0.316784 0.384128 0.650845 Ga\n0.683216 0.615872 0.650845 Ga\n0.972224 0.351785 0.838119 Ga\n0.027776 0.648215 0.838119 Ga\n0.351785 0.972224 0.161881 Ga\n0.648215 0.027776 0.161881 Ga\n0.527776 0.148215 0.661881 Ga\n0.472224 0.851785 0.661881 Ga\n0.148215 0.527776 0.338119 Ga\n0.851785 0.472224 0.338119 Ga\n0.232906 0.477234 0.646355 Ga\n0.767094 0.522766 0.646355 Ga\n0.477234 0.232906 0.353645 Ga\n0.522766 0.767094 0.353645 Ga\n0.267094 0.022766 0.853645 Ga\n0.732906 0.977234 0.853645 Ga\n0.022766 0.267094 0.146355 Ga\n0.977234 0.732906 0.146355 Ga\n0.000000 0.000000 0.500000 Rh\n0.500000 0.500000 0.000000 Rh\n0.840161 0.159839 0.500000 Rh\n0.159839 0.840161 0.500000 Rh\n0.659839 0.340161 0.000000 Rh\n0.340161 0.659839 0.000000 Rh\n",
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{
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"structure_string": "Ce1 Mg14 W1\n1.0\n6.333073 -0.000000 -0.000000\n-3.166536 5.484601 -0.000000\n0.000000 -0.000000 10.157160\nCe Mg W\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Ce\n0.181985 0.840992 0.125000 Mg\n0.159614 0.829806 0.625000 Mg\n0.659008 0.318015 0.125000 Mg\n0.670194 0.340386 0.625000 Mg\n0.659008 0.840992 0.125000 Mg\n0.670194 0.829806 0.625000 Mg\n0.329647 0.170353 0.394761 Mg\n0.329647 0.170353 0.855239 Mg\n0.329647 0.659295 0.394761 Mg\n0.329647 0.659295 0.855239 Mg\n0.840705 0.170353 0.394761 Mg\n0.840705 0.170353 0.855239 Mg\n0.833333 0.666667 0.360147 Mg\n0.833333 0.666667 0.889853 Mg\n0.166667 0.333333 0.625000 W\n",
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"density": 3.1263179379949655,
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"volume": 352.8026400151844,
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"formula_full": "Ce1 Mg14 W1",
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{
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"created_at": "2022-09-04T14:40:57.539342Z",
"structure_string": "Sc4 Mn4 Cr4\n1.0\n2.497041 -4.317965 0.000000\n2.497041 4.317965 0.000000\n0.000000 0.000000 7.986827\nSc Mn Cr\n4 4 4\ndirect\n0.666900 0.333100 0.691328 Sc\n0.332833 0.667167 0.816010 Sc\n0.332833 0.667167 0.183990 Sc\n0.666900 0.333100 0.308672 Sc\n0.170894 0.829106 0.500000 Mn\n0.341068 0.170646 0.000000 Mn\n0.829354 0.658932 0.000000 Mn\n0.828414 0.171586 0.000000 Mn\n0.001338 0.998662 0.246048 Cr\n0.001338 0.998662 0.753952 Cr\n0.659889 0.831201 0.500000 Cr\n0.168799 0.340111 0.500000 Cr\n",
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{
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.896412 0.000000 0.000000\n0.000000 9.803031 0.000000\n0.000000 1.608561 10.178097\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.261168 0.873106 Li\n0.500000 0.741208 0.620064 Li\n0.500000 0.256217 0.376272 Li\n0.000000 0.264114 0.603524 Li\n0.000000 0.733949 0.388238 Li\n0.000000 0.259193 0.129832 Li\n0.500000 0.734072 0.129527 Li\n0.000000 0.744920 0.874331 Li\n0.500000 0.503694 0.500104 Li\n0.000000 0.001391 0.999464 Mn\n0.000000 0.503436 0.742071 Mn\n0.000000 0.998368 0.501283 Co\n0.000000 0.492145 0.270828 Co\n0.500000 0.997370 0.252475 Co\n0.500000 0.500643 0.005096 Co\n0.500000 0.002434 0.747382 Co\n0.500000 0.115011 0.049907 O\n0.500000 0.612238 0.808773 O\n0.500000 0.117166 0.558348 O\n0.000000 0.104048 0.821770 O\n0.000000 0.615010 0.581342 O\n0.000000 0.106237 0.308274 O\n0.500000 0.620075 0.306045 O\n0.000000 0.617225 0.055557 O\n0.500000 0.387043 0.696143 O\n0.500000 0.882665 0.441226 O\n0.500000 0.384100 0.182579 O\n0.000000 0.377494 0.425869 O\n0.000000 0.899256 0.179478 O\n0.000000 0.390735 0.929496 O\n0.500000 0.886628 0.950477 O\n0.000000 0.890747 0.691117 O\n",
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"volume": 288.992984187742,
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"formula_full": "Li9 Mn2 Co5 O16",
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{
"id": "mp-1214261",
"created_at": "2022-09-04T14:40:57.584234Z",
"structure_string": "Bi4 Pb12 Au4\n1.0\n11.510874 0.000000 0.000000\n0.000000 11.510874 0.000000\n0.000000 0.000000 4.500530\nBi Pb Au\n4 12 4\ndirect\n0.705898 0.294102 0.000000 Bi\n0.294102 0.705898 0.000000 Bi\n0.794102 0.794102 0.500000 Bi\n0.205898 0.205898 0.500000 Bi\n0.392048 0.392048 0.000000 Pb\n0.607952 0.607952 0.000000 Pb\n0.892048 0.107952 0.500000 Pb\n0.107952 0.892048 0.500000 Pb\n0.337736 0.001388 0.000000 Pb\n0.662264 0.998612 0.000000 Pb\n0.501388 0.162264 0.500000 Pb\n0.837736 0.498612 0.500000 Pb\n0.498612 0.837736 0.500000 Pb\n0.162264 0.501388 0.500000 Pb\n0.001388 0.337736 0.000000 Pb\n0.998612 0.662264 0.000000 Pb\n0.087151 0.087151 0.000000 Au\n0.912849 0.912849 0.000000 Au\n0.587151 0.412849 0.500000 Au\n0.412849 0.587151 0.500000 Au\n",
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{
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"structure_string": "Zr4 Nb4 V4\n1.0\n-2.672758 -4.702081 0.000000\n-5.407571 0.035826 0.000000\n0.000000 0.000000 -8.695859\nZr Nb V\n4 4 4\ndirect\n0.333148 0.333156 0.557371 Zr\n0.667309 0.667310 0.429577 Zr\n0.667309 0.667310 0.070423 Zr\n0.333148 0.333156 0.942629 Zr\n0.997614 0.997541 0.487237 Nb\n0.997614 0.997541 0.012763 Nb\n0.829202 0.344426 0.750000 Nb\n0.344448 0.829196 0.750000 Nb\n0.830765 0.830789 0.750000 V\n0.176754 0.646372 0.250000 V\n0.646335 0.176801 0.250000 V\n0.176355 0.176401 0.250000 V\n",
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{
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"structure_string": "Pu1 Cd1 Hg2\n1.0\n0.000000 3.658318 3.658318\n3.658318 0.000000 3.658318\n3.658318 3.658318 0.000000\nPu Cd Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pu\n0.500000 0.500000 0.500000 Cd\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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{
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{
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],
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"density": 7.151037310966817,
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"formula_full": "Y4 Fe34 C6",
"formula_reduced": "Y2Fe17C3",
"formula_anonymous": "A2B3C17",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:58.001000Z",
"spacegroup": 194
},
{
"id": "mp-1224776",
"created_at": "2022-09-04T14:40:57.606361Z",
"structure_string": "Gd3 Sc2 S7\n1.0\n1.898576 6.248644 0.000000\n-1.898576 6.248644 0.000000\n0.000000 2.996019 11.093746\nGd Sc S\n3 2 7\ndirect\n0.305269 0.305269 0.797448 Gd\n0.694731 0.694731 0.202552 Gd\n0.000000 0.000000 0.000000 Gd\n0.112285 0.112285 0.570118 Sc\n0.887715 0.887715 0.429882 Sc\n0.264485 0.264485 0.364249 S\n0.735515 0.735515 0.635751 S\n0.662532 0.662532 0.946309 S\n0.337468 0.337468 0.053691 S\n0.971062 0.971062 0.773775 S\n0.028938 0.028938 0.226225 S\n0.500000 0.500000 0.500000 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Sc",
"S"
],
"chemical_system": "Gd-S-Sc",
"density": 4.95922948360575,
"density_atomic": 0.04558891570813659,
"volume": 263.2218778096157,
"volume_molar": 13.20965999400855,
"formula_full": "Gd3 Sc2 S7",
"formula_reduced": "Gd3Sc2S7",
"formula_anonymous": "A2B3C7",
"energy": -111.66375903,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.678000Z",
"spacegroup": 12
}
]
}