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{
"id": "mp-1045855",
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{
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"structure_string": "Li1 Ta1 Se2\n1.0\n1.773668 -3.072083 0.000000\n1.773668 3.072083 0.000000\n0.000000 0.000000 6.837198\nLi Ta Se\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Ta\n0.333333 0.666667 0.245181 Se\n0.666667 0.333333 0.754819 Se\n",
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"formula_full": "Li1 Ta1 Se2",
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{
"id": "mp-758954",
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"structure_string": "Li1 Ni3 O3 F1\n1.0\n2.962361 0.000000 0.000000\n0.000000 2.962361 0.000000\n0.000000 0.000000 8.523895\nLi Ni O F\n1 3 3 1\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.754420 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.245580 Ni\n0.000000 0.000000 0.749986 O\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.250014 O\n0.500000 0.500000 0.500000 F\n",
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"formula_full": "Li1 Ni3 O3 F1",
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},
{
"id": "mp-1046558",
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"structure_string": "Ba2 Ca2 Tl2 W3 O10\n1.0\n4.038644 0.000000 0.000000\n-0.011015 4.180930 0.000000\n-1.715027 -1.965001 19.722887\nBa Ca Tl W O\n2 2 2 3 10\ndirect\n0.856848 0.772452 0.681999 Ba\n0.147356 0.078353 0.320586 Ba\n0.040716 0.978374 0.095544 Ca\n0.964488 0.892752 0.905160 Ca\n0.275018 0.240521 0.555825 Tl\n0.720067 0.688030 0.445864 Tl\n0.576314 0.515567 0.178203 W\n0.430386 0.350630 0.822759 W\n0.503091 0.434207 0.000003 W\n0.066720 0.505593 0.155809 O\n0.617216 0.546917 0.276294 O\n0.567809 0.006007 0.160670 O\n0.222881 0.289599 0.436950 O\n0.503320 0.934225 0.999992 O\n0.437373 0.857101 0.839682 O\n0.391743 0.282846 0.724649 O\n0.938757 0.363329 0.844545 O\n0.763685 0.840473 0.564420 O\n0.003212 0.433148 0.000080 O\n",
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"elements": [
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"density_atomic": 0.057052495529467284,
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"formula_full": "Ba2 Ca2 Tl2 W3 O10",
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{
"id": "mp-1183465",
"created_at": "2022-09-04T14:40:18.400451Z",
"structure_string": "Bi3 Pb1\n1.0\n0.000000 3.978761 3.978762\n3.978761 0.000000 3.978762\n3.978762 3.978761 0.000000\nBi Pb\n3 1\ndirect\n0.250000 0.250000 0.250000 Bi\n0.750000 0.750000 0.750000 Bi\n0.500000 0.500000 0.500000 Bi\n0.000000 0.000000 0.000000 Pb\n",
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"volume": 125.97191061290671,
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"formula_full": "Bi3 Pb1",
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"formula_anonymous": "AB3",
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"spacegroup": 225
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{
"id": "mp-863740",
"created_at": "2022-09-04T14:40:18.400297Z",
"structure_string": "Pm2 Ir1 Ru1\n1.0\n0.000000 3.509949 3.509949\n3.509949 0.000000 3.509949\n3.509949 3.509949 0.000000\nPm Ir Ru\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pm\n0.750000 0.750000 0.750000 Pm\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Ru\n",
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"formula_full": "Pm2 Ir1 Ru1",
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{
"id": "mp-676988",
"created_at": "2022-09-04T14:40:18.393524Z",
"structure_string": "Na6 Ho2 Ti4 Nb4 O24\n1.0\n5.458654 0.000000 0.000000\n0.000000 5.637781 0.000000\n0.000000 0.000000 15.438893\nNa Ho Ti Nb O\n6 2 4 4 24\ndirect\n0.757397 0.963191 0.248137 Na\n0.757397 0.963191 0.751863 Na\n0.242603 0.463191 0.751863 Na\n0.242603 0.463191 0.248137 Na\n0.260096 0.521110 0.500000 Na\n0.739904 0.021110 0.500000 Na\n0.263788 0.568680 0.000000 Ho\n0.736212 0.068680 0.000000 Ho\n0.763600 0.529117 0.873226 Ti\n0.763600 0.529117 0.126774 Ti\n0.236400 0.029117 0.126774 Ti\n0.236400 0.029117 0.873226 Ti\n0.747596 0.480798 0.372485 Nb\n0.747596 0.480798 0.627515 Nb\n0.252404 0.980798 0.627515 Nb\n0.252404 0.980798 0.372485 Nb\n0.852613 0.461182 0.000000 O\n0.833762 0.490408 0.500000 O\n0.966214 0.221620 0.350313 O\n0.948043 0.194279 0.137647 O\n0.966214 0.221620 0.649687 O\n0.948043 0.194279 0.862353 O\n0.051957 0.694279 0.137647 O\n0.033786 0.721620 0.350313 O\n0.033786 0.721620 0.649687 O\n0.051957 0.694279 0.862353 O\n0.147387 0.961182 0.000000 O\n0.166238 0.990408 0.500000 O\n0.330143 0.022757 0.245474 O\n0.330143 0.022757 0.754526 O\n0.464602 0.286382 0.395027 O\n0.450756 0.281188 0.908604 O\n0.450756 0.281188 0.091396 O\n0.464602 0.286382 0.604973 O\n0.549244 0.781188 0.908604 O\n0.549244 0.781188 0.091396 O\n0.535398 0.786382 0.395027 O\n0.535398 0.786382 0.604973 O\n0.669857 0.522757 0.245474 O\n0.669857 0.522757 0.754526 O\n",
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"formula_full": "Na6 Ho2 Ti4 Nb4 O24",
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{
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"structure_string": "Tb4 Rh4 O12\n1.0\n5.291302 0.000000 0.000000\n0.000000 5.832960 0.000000\n0.000000 0.000000 7.678877\nTb Rh O\n4 4 12\ndirect\n0.468971 0.585052 0.750000 Tb\n0.968971 0.914948 0.250000 Tb\n0.031029 0.085052 0.750000 Tb\n0.531029 0.414948 0.250000 Tb\n0.500000 0.000000 0.500000 Rh\n0.000000 0.500000 0.500000 Rh\n0.000000 0.500000 0.000000 Rh\n0.500000 0.000000 0.000000 Rh\n0.823085 0.190575 0.437804 O\n0.323085 0.309425 0.562196 O\n0.676915 0.690575 0.062196 O\n0.176915 0.809425 0.937804 O\n0.176915 0.809425 0.562196 O\n0.676915 0.690575 0.437804 O\n0.323085 0.309425 0.937804 O\n0.823085 0.190575 0.062196 O\n0.366180 0.051009 0.250000 O\n0.866180 0.448991 0.750000 O\n0.133820 0.551009 0.250000 O\n0.633820 0.948991 0.750000 O\n",
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{
"id": "mp-1111439",
"created_at": "2022-09-04T14:40:18.380512Z",
"structure_string": "Cs2 Li1 Sb1 Cl6\n1.0\n0.000000 5.332213 5.332213\n5.332213 0.000000 5.332213\n5.332213 5.332213 0.000000\nCs Li Sb Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sb\n0.749191 0.250809 0.250809 Cl\n0.250809 0.250809 0.749191 Cl\n0.250809 0.749191 0.749191 Cl\n0.250809 0.749191 0.250809 Cl\n0.749191 0.250809 0.749191 Cl\n0.749191 0.749191 0.250809 Cl\n",
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"formula_full": "Cs2 Li1 Sb1 Cl6",
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{
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"structure_string": "Cs2 Ga1 Hg1 Br6\n1.0\n0.000000 5.594290 5.594290\n5.594290 0.000000 5.594290\n5.594290 5.594290 0.000000\nCs Ga Hg Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Hg\n0.763689 0.236311 0.236311 Br\n0.236311 0.236311 0.763689 Br\n0.236311 0.763689 0.763689 Br\n0.236311 0.763689 0.236311 Br\n0.763689 0.236311 0.763689 Br\n0.763689 0.763689 0.236311 Br\n",
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{
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"structure_string": "Si8 As8 O28\n1.0\n7.175748 0.000000 0.000000\n-0.457221 7.339866 0.000000\n-1.472700 -0.956109 12.867559\nSi As O\n8 8 28\ndirect\n0.187398 0.365687 0.614141 Si\n0.022486 0.815969 0.129181 Si\n0.338692 0.240869 0.403356 Si\n0.419366 0.313180 0.192339 Si\n0.580634 0.686820 0.807661 Si\n0.661308 0.759131 0.596644 Si\n0.977514 0.184031 0.870819 Si\n0.812602 0.634313 0.385859 Si\n0.997183 0.754335 0.881270 As\n0.259058 0.817135 0.655904 As\n0.385886 0.278900 0.836298 As\n0.247163 0.805183 0.356349 As\n0.752837 0.194817 0.643651 As\n0.614114 0.721100 0.163702 As\n0.740942 0.182865 0.344096 As\n0.002817 0.245665 0.118730 As\n0.942875 0.017058 0.154203 O\n0.151443 0.337165 0.862009 O\n0.021530 0.740012 0.397333 O\n0.174516 0.579920 0.653446 O\n0.209791 0.048891 0.375822 O\n0.096727 0.790471 0.015282 O\n0.336436 0.262940 0.693798 O\n0.263235 0.355669 0.499739 O\n0.253117 0.216414 0.104473 O\n0.201477 0.781429 0.214801 O\n0.486826 0.510018 0.856431 O\n0.418687 0.831085 0.777155 O\n0.324330 0.364083 0.300821 O\n0.437337 0.795528 0.566307 O\n0.562663 0.204472 0.433693 O\n0.675670 0.635917 0.699179 O\n0.581313 0.168915 0.222845 O\n0.513174 0.489982 0.143569 O\n0.798523 0.218571 0.785199 O\n0.746883 0.783586 0.895527 O\n0.736765 0.644331 0.500261 O\n0.663564 0.737060 0.306202 O\n0.903273 0.209529 0.984718 O\n0.790209 0.951109 0.624178 O\n0.825484 0.420080 0.346554 O\n0.978470 0.259988 0.602667 O\n0.848557 0.662835 0.137991 O\n0.057125 0.982942 0.845797 O\n",
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"formula_full": "Si8 As8 O28",
"formula_reduced": "Si2As2O7",
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"updated_at": "2021-11-28T01:34:54.488000Z",
"spacegroup": 2
},
{
"id": "mp-934429",
"created_at": "2022-09-04T14:40:18.377013Z",
"structure_string": "V4 P6 O24\n1.0\n8.449325 0.000000 0.000000\n-4.218259 7.323086 0.000000\n-0.017760 -4.853036 7.266749\nV P O\n4 6 24\ndirect\n0.296027 0.938662 0.921368 V\n0.786804 0.930852 0.427048 V\n0.213196 0.069148 0.572952 V\n0.703973 0.061338 0.078632 V\n0.741228 0.212187 0.253512 P\n0.527301 0.497144 0.752427 P\n0.971827 0.223245 0.748863 P\n0.028173 0.776755 0.251137 P\n0.472699 0.502856 0.247573 P\n0.258772 0.787813 0.746488 P\n0.538420 0.315092 0.770391 O\n0.410191 0.058421 0.425656 O\n0.048010 0.555607 0.080713 O\n0.623538 0.047839 0.228805 O\n0.719627 0.138240 0.781709 O\n0.144485 0.277324 0.933225 O\n0.882745 0.177876 0.276820 O\n0.336014 0.334166 0.409449 O\n0.765521 0.723871 0.717558 O\n0.322088 0.574886 0.582475 O\n0.798017 0.075289 0.922251 O\n0.031484 0.092659 0.710370 O\n0.968516 0.907341 0.289630 O\n0.201983 0.924711 0.077749 O\n0.677912 0.425114 0.417525 O\n0.234479 0.276129 0.282442 O\n0.663986 0.665834 0.590551 O\n0.117255 0.822124 0.723180 O\n0.855515 0.722676 0.066775 O\n0.280373 0.861760 0.218291 O\n0.376462 0.952161 0.771195 O\n0.951990 0.444393 0.919287 O\n0.589809 0.941579 0.574344 O\n0.461580 0.684908 0.229609 O\n",
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"elements": [
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],
"chemical_system": "O-P-V",
"density": 2.856971956198356,
"density_atomic": 0.07561755096838063,
"volume": 449.63106533583783,
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"formula_full": "V4 P6 O24",
"formula_reduced": "V2(PO4)3",
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"updated_at": "2021-11-28T01:34:51.392000Z",
"spacegroup": 2
}
]
}