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{
"id": "mp-760086",
"created_at": "2022-09-04T14:40:56.177257Z",
"structure_string": "Li17 Fe6 Si12 O42\n1.0\n8.611553 0.000000 0.000000\n-4.299984 7.485000 0.000000\n-0.033621 -0.127494 13.133406\nLi Fe Si O\n17 6 12 42\ndirect\n0.969369 0.305924 0.400627 Li\n0.971320 0.295637 0.067154 Li\n0.322985 0.027267 0.068143 Li\n0.660523 0.329479 0.712837 Li\n0.661575 0.324907 0.242615 Li\n0.003074 0.003092 0.943703 Li\n0.027197 0.997991 0.436649 Li\n0.312971 0.335121 0.900180 Li\n0.308042 0.333165 0.566718 Li\n0.691627 0.663509 0.400633 Li\n0.703161 0.675122 0.067271 Li\n0.328316 0.647792 0.729839 Li\n0.333714 0.669955 0.275228 Li\n0.666136 0.976370 0.901491 Li\n0.674209 0.978896 0.564004 Li\n0.024219 0.692317 0.565291 Li\n0.021333 0.687643 0.901469 Li\n0.001404 0.000559 0.727917 Fe\n0.999381 0.999840 0.224035 Fe\n0.658402 0.327097 0.458314 Fe\n0.665869 0.332804 0.011398 Fe\n0.333161 0.667203 0.955888 Fe\n0.331703 0.667798 0.511709 Fe\n0.351566 0.024186 0.847707 Si\n0.355203 0.028085 0.620608 Si\n0.977350 0.329467 0.623802 Si\n0.971284 0.324853 0.846606 Si\n0.324856 0.350297 0.343200 Si\n0.330348 0.364670 0.121908 Si\n0.673662 0.646711 0.846206 Si\n0.672755 0.649341 0.622370 Si\n0.021287 0.666553 0.345178 Si\n0.645158 0.971094 0.345288 Si\n0.031873 0.669358 0.123112 Si\n0.636701 0.967425 0.122907 Si\n0.862927 0.063319 0.339033 O\n0.855799 0.060290 0.128282 O\n0.589108 0.123941 0.361955 O\n0.574298 0.116254 0.106207 O\n0.813088 0.242395 0.933271 O\n0.818254 0.250168 0.537507 O\n0.435430 0.121593 0.736817 O\n0.868276 0.304424 0.734596 O\n0.428295 0.186023 0.933764 O\n0.449087 0.207717 0.551129 O\n0.870888 0.456575 0.357248 O\n0.883373 0.458650 0.105310 O\n0.199339 0.146193 0.122259 O\n0.196712 0.136174 0.328667 O\n0.535090 0.414994 0.360599 O\n0.541529 0.425540 0.106318 O\n0.068962 0.202266 0.842515 O\n0.075006 0.209962 0.631704 O\n0.754669 0.568202 0.933082 O\n0.753965 0.571187 0.536686 O\n0.694444 0.564521 0.733911 O\n0.309383 0.444778 0.234179 O\n0.242143 0.426192 0.429927 O\n0.242743 0.434859 0.034225 O\n0.940372 0.796340 0.128846 O\n0.931232 0.793082 0.338650 O\n0.460894 0.578191 0.858572 O\n0.460960 0.582980 0.606173 O\n0.798073 0.865599 0.844123 O\n0.791400 0.865560 0.632519 O\n0.115818 0.536880 0.860342 O\n0.122408 0.540535 0.610889 O\n0.563307 0.807151 0.426726 O\n0.567235 0.808343 0.035661 O\n0.557341 0.867950 0.233805 O\n0.130556 0.687449 0.235681 O\n0.174730 0.730505 0.433245 O\n0.188439 0.757126 0.036514 O\n0.420454 0.880791 0.863675 O\n0.424169 0.886089 0.600528 O\n0.138019 0.931888 0.625886 O\n0.132128 0.928949 0.841728 O\n",
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"volume": 846.5461784687924,
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"formula_full": "Li17 Fe6 Si12 O42",
"formula_reduced": "Li17Fe6(Si2O7)6",
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"spacegroup": 1
},
{
"id": "mp-1228211",
"created_at": "2022-09-04T14:40:11.865153Z",
"structure_string": "Ba10 Ga12\n1.0\n-3.922523 -6.794028 0.000000\n-3.922546 6.794041 0.000000\n0.000000 0.000000 -14.625420\nBa Ga\n10 12\ndirect\n0.681261 0.663153 0.250000 Ba\n0.981896 0.318740 0.250000 Ba\n0.336852 0.018109 0.250000 Ba\n0.978640 0.668163 0.750000 Ba\n0.331827 0.310473 0.750000 Ba\n0.689524 0.021356 0.750000 Ba\n0.000012 0.999993 0.997941 Ba\n0.000012 0.999993 0.502059 Ba\n0.666662 0.333336 0.998413 Ba\n0.666662 0.333336 0.501587 Ba\n0.533753 0.869422 0.077407 Ga\n0.335682 0.466241 0.077410 Ga\n0.130571 0.664315 0.077408 Ga\n0.533753 0.869422 0.422593 Ga\n0.335682 0.466241 0.422590 Ga\n0.130571 0.664315 0.422592 Ga\n0.328678 0.865331 0.578138 Ga\n0.134673 0.463336 0.578135 Ga\n0.536669 0.671329 0.578139 Ga\n0.328678 0.865331 0.921862 Ga\n0.134673 0.463336 0.921865 Ga\n0.536669 0.671329 0.921861 Ga\n",
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"elements": [
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{
"id": "mp-16340",
"created_at": "2022-09-04T14:40:34.216338Z",
"structure_string": "Gd1 P1 Pt1\n1.0\n2.078084 -3.599347 0.000000\n2.078084 3.599347 0.000000\n0.000000 0.000000 3.946905\nGd P Pt\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Gd\n0.666667 0.333333 0.500000 P\n0.333333 0.666667 0.500000 Pt\n",
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{
"id": "mp-22366",
"created_at": "2022-09-04T14:40:33.783161Z",
"structure_string": "Nb8 Fe4 O24\n1.0\n5.113131 0.000000 0.000000\n0.000000 5.878651 0.000000\n0.000000 0.000000 14.490183\nNb Fe O\n8 4 24\ndirect\n0.254362 0.817706 0.839109 Nb\n0.754362 0.682294 0.660891 Nb\n0.245638 0.817706 0.160891 Nb\n0.745638 0.682294 0.339109 Nb\n0.254362 0.317706 0.660891 Nb\n0.754362 0.182294 0.839109 Nb\n0.245638 0.317706 0.339109 Nb\n0.745638 0.182294 0.160891 Nb\n0.750000 0.666355 0.000000 Fe\n0.250000 0.833645 0.500000 Fe\n0.250000 0.333645 0.000000 Fe\n0.750000 0.166355 0.500000 Fe\n0.926970 0.372711 0.744818 O\n0.426970 0.127289 0.755182 O\n0.573030 0.372711 0.255182 O\n0.073030 0.127289 0.244818 O\n0.073030 0.627289 0.255182 O\n0.573030 0.872711 0.244818 O\n0.426970 0.627289 0.744818 O\n0.926970 0.872711 0.755182 O\n0.898795 0.382715 0.080246 O\n0.398795 0.117285 0.419754 O\n0.601205 0.382715 0.919754 O\n0.101205 0.117285 0.580246 O\n0.921957 0.897487 0.097242 O\n0.421957 0.602513 0.402758 O\n0.578043 0.897487 0.902758 O\n0.078043 0.602513 0.597242 O\n0.078043 0.102513 0.902758 O\n0.578043 0.397487 0.597242 O\n0.421957 0.102513 0.097242 O\n0.921957 0.397487 0.402758 O\n0.898795 0.882715 0.419754 O\n0.398795 0.617285 0.080246 O\n0.601205 0.882715 0.580246 O\n0.101205 0.617285 0.919754 O\n",
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{
"id": "mp-13415",
"created_at": "2022-09-04T14:40:19.468110Z",
"structure_string": "Ta6 B4\n1.0\n6.214345 0.000000 0.000000\n0.000000 6.214345 0.000000\n0.000000 0.000000 3.301425\nTa B\n6 4\ndirect\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.000000 Ta\n0.323049 0.823049 0.500000 Ta\n0.823049 0.676951 0.500000 Ta\n0.176951 0.323049 0.500000 Ta\n0.676951 0.176951 0.500000 Ta\n0.108332 0.608332 0.000000 B\n0.608332 0.891668 0.000000 B\n0.391668 0.108332 0.000000 B\n0.891668 0.391668 0.000000 B\n",
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{
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"structure_string": "Gd6 Ti4 Mn2 Si6\n1.0\n4.242349 -7.347965 0.000000\n4.242349 7.347965 0.000000\n0.000000 0.000000 5.845428\nGd Ti Mn Si\n6 4 2 6\ndirect\n0.713523 0.713523 0.250000 Gd\n0.000000 0.713523 0.750000 Gd\n0.286477 0.000000 0.250000 Gd\n0.286477 0.286477 0.750000 Gd\n0.000000 0.286477 0.250000 Gd\n0.713523 0.000000 0.750000 Gd\n0.333333 0.666667 0.500000 Ti\n0.666667 0.333333 0.500000 Ti\n0.333333 0.666667 0.000000 Ti\n0.666667 0.333333 0.000000 Ti\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.381946 0.381946 0.250000 Si\n0.000000 0.381946 0.750000 Si\n0.618054 0.618054 0.750000 Si\n0.381946 0.000000 0.750000 Si\n0.618054 0.000000 0.250000 Si\n0.000000 0.618054 0.250000 Si\n",
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{
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{
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{
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"structure_string": "Ba4 Ca1 Rh4 O12\n1.0\n6.025778 -0.109300 -0.134259\n-3.107446 5.179742 0.128060\n-0.220057 0.114001 10.618814\nBa Ca Rh O\n4 1 4 12\ndirect\n0.668475 0.329710 0.725603 Ba\n0.259799 0.740419 0.302573 Ba\n0.972573 0.026973 0.499462 Ba\n0.030418 0.968804 0.911401 Ba\n0.518839 0.478291 0.142928 Ca\n0.351779 0.648930 0.878463 Rh\n0.638889 0.361402 0.402498 Rh\n0.788724 0.212025 0.098966 Rh\n0.323819 0.674402 0.615783 Rh\n0.171215 0.372602 0.744106 O\n0.791011 0.209124 0.278953 O\n0.309197 0.207745 0.300663 O\n0.626129 0.828037 0.743480 O\n0.184353 0.814170 0.740538 O\n0.789986 0.690352 0.300643 O\n0.499302 0.005671 0.505243 O\n0.532750 0.471881 0.940744 O\n0.498996 0.958444 0.001600 O\n0.495695 0.495641 0.531728 O\n0.992248 0.502678 0.505838 O\n0.045385 0.502699 0.003790 O\n",
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{
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"structure_string": "Tb3 Ce1\n1.0\n1.777917 -3.079442 0.000000\n1.777917 3.079442 0.000000\n0.000000 0.000000 11.591720\nTb Ce\n3 1\ndirect\n0.666667 0.333333 0.500000 Tb\n0.333333 0.666667 0.249892 Tb\n0.333333 0.666667 0.750108 Tb\n0.666667 0.333333 0.000000 Ce\n",
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{
"id": "mp-280",
"created_at": "2022-09-04T14:40:52.579282Z",
"structure_string": "Pu1 C1\n1.0\n0.000000 2.494902 2.494902\n2.494902 0.000000 2.494902\n2.494902 2.494902 0.000000\nPu C\n1 1\ndirect\n0.500000 0.500000 0.500000 Pu\n0.000000 0.000000 0.000000 C\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Pu",
"C"
],
"chemical_system": "C-Pu",
"density": 13.687267195226728,
"density_atomic": 0.0643931286449126,
"volume": 31.059214579070005,
"volume_molar": 9.352148104510187,
"formula_full": "Pu1 C1",
"formula_reduced": "PuC",
"formula_anonymous": "AB",
"energy": -23.33309838,
"energy_per_atom": -11.66654919,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.33309838,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.1776054,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.510000Z",
"spacegroup": 225
},
{
"id": "mp-1027569",
"created_at": "2022-09-04T14:40:57.929800Z",
"structure_string": "Mo3 W1 S8\n1.0\n1.593625 -2.760240 0.000000\n1.593625 2.760240 0.000000\n0.000000 0.000000 35.845802\nMo W S\n3 1 8\ndirect\n0.000000 0.000000 0.093928 Mo\n0.333333 0.666667 0.281801 Mo\n0.333333 0.666667 0.657533 Mo\n0.000000 0.000000 0.469664 W\n0.000000 0.000000 0.325500 S\n0.000000 0.000000 0.701257 S\n0.333333 0.666667 0.050203 S\n0.333333 0.666667 0.425772 S\n0.333333 0.666667 0.137642 S\n0.333333 0.666667 0.513535 S\n0.000000 0.000000 0.238087 S\n0.000000 0.000000 0.613828 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mo",
"W",
"S"
],
"chemical_system": "Mo-S-W",
"density": 3.834304219475137,
"density_atomic": 0.03805221742039749,
"volume": 315.35612937940186,
"volume_molar": 15.825991672096078,
"formula_full": "Mo3 W1 S8",
"formula_reduced": "Mo3WS8",
"formula_anonymous": "AB3C8",
"energy": -92.83709014,
"energy_per_atom": -7.736424178333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.81309014,
"band_gap": 1.1957,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00018,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.510000Z",
"spacegroup": 156
}
]
}