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{
"id": "mp-756489",
"created_at": "2022-09-04T14:48:09.596487Z",
"structure_string": "Li12 Fe2 S8\n1.0\n4.038562 -6.994995 0.000000\n4.038562 6.994995 0.000000\n0.000000 0.000000 6.286475\nLi Fe S\n12 2 8\ndirect\n0.152363 0.847637 0.526273 Li\n0.079405 0.539702 0.886692 Li\n0.460298 0.920595 0.886692 Li\n0.152363 0.304725 0.526273 Li\n0.460298 0.539702 0.886692 Li\n0.304725 0.152363 0.026273 Li\n0.695275 0.847637 0.526273 Li\n0.539702 0.460298 0.386692 Li\n0.847637 0.695275 0.026273 Li\n0.539702 0.079405 0.386692 Li\n0.920595 0.460298 0.386692 Li\n0.847637 0.152363 0.026273 Li\n0.333333 0.666667 0.253015 Fe\n0.666667 0.333333 0.753015 Fe\n0.178360 0.821640 0.133343 S\n0.333333 0.666667 0.619348 S\n0.178360 0.356720 0.133343 S\n0.643280 0.821640 0.133343 S\n0.356720 0.178360 0.633343 S\n0.821640 0.643280 0.633343 S\n0.666667 0.333333 0.119348 S\n0.821640 0.178360 0.633343 S\n",
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{
"id": "mp-774835",
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"structure_string": "Li8 Fe7 P8 O32\n1.0\n-0.014126 6.103944 4.788994\n0.014126 6.103944 -4.788994\n-10.264971 0.000000 -4.757916\nLi Fe P O\n8 7 8 32\ndirect\n0.258707 0.250910 0.518981 Li\n0.499090 0.491293 0.518981 Li\n0.748419 0.756148 0.496709 Li\n0.993852 0.001581 0.496709 Li\n0.745236 0.767773 0.995491 Li\n0.982227 0.004764 0.995491 Li\n0.498765 0.487099 0.993542 Li\n0.262901 0.251235 0.993542 Li\n0.008830 0.741170 0.782231 Fe\n0.975598 0.270031 0.719090 Fe\n0.479969 0.774402 0.719090 Fe\n0.027502 0.722498 0.279687 Fe\n0.525428 0.224572 0.281693 Fe\n0.498886 0.752384 0.223001 Fe\n0.997616 0.251114 0.223001 Fe\n0.276551 0.965101 0.901495 P\n0.784899 0.473449 0.901495 P\n0.637926 0.112074 0.598472 P\n0.131775 0.618225 0.589761 P\n0.367200 0.882731 0.406045 P\n0.867269 0.382800 0.406045 P\n0.217558 0.532442 0.094846 P\n0.717119 0.032881 0.098672 P\n0.210396 0.539604 0.954077 O\n0.711436 0.038564 0.961946 O\n0.935373 0.314017 0.889581 O\n0.435983 0.814627 0.889581 O\n0.251206 0.172794 0.824747 O\n0.071942 0.959776 0.833999 O\n0.577206 0.498794 0.824747 O\n0.790224 0.678058 0.833999 O\n0.210419 0.746592 0.665885 O\n0.003408 0.539581 0.665885 O\n0.504933 0.030100 0.663147 O\n0.719900 0.245067 0.663147 O\n0.282336 0.467664 0.578576 O\n0.800053 0.949947 0.599772 O\n0.496159 0.749566 0.549198 O\n0.000434 0.253841 0.549198 O\n0.503613 0.246387 0.459524 O\n0.987454 0.762546 0.456460 O\n0.706498 0.544527 0.404400 O\n0.205473 0.043502 0.404400 O\n0.997864 0.452040 0.334366 O\n0.505972 0.948496 0.341088 O\n0.297960 0.752136 0.334366 O\n0.801504 0.244028 0.341088 O\n0.718123 0.829311 0.173697 O\n0.216666 0.329435 0.163514 O\n0.420565 0.533334 0.163514 O\n0.920689 0.031877 0.173697 O\n0.058708 0.691292 0.098180 O\n0.556314 0.193686 0.101062 O\n0.800570 0.452724 0.043388 O\n0.297276 0.949430 0.043388 O\n",
"nsites": 55,
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"elements": [
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"density_atomic": 0.09152226701125232,
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"formula_full": "Li8 Fe7 P8 O32",
"formula_reduced": "Li8Fe7(PO4)8",
"formula_anonymous": "A7B8C8D32",
"energy": -411.60533878,
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"spacegroup": 8
},
{
"id": "mp-865583",
"created_at": "2022-09-04T14:48:09.597510Z",
"structure_string": "Y4 Mg2\n1.0\n1.851400 -8.634808 0.000000\n1.851400 8.634808 0.000000\n0.000000 0.000000 5.495571\nY Mg\n4 2\ndirect\n0.591617 0.408383 0.750000 Y\n0.273939 0.726061 0.750000 Y\n0.408383 0.591617 0.250000 Y\n0.726061 0.273939 0.250000 Y\n0.933816 0.066184 0.750000 Mg\n0.066184 0.933816 0.250000 Mg\n",
"nsites": 6,
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"volume": 175.7097105720806,
"volume_molar": 17.635810166065493,
"formula_full": "Y4 Mg2",
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"formula_anonymous": "AB2",
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{
"id": "mp-1235139",
"created_at": "2022-09-04T14:48:09.598623Z",
"structure_string": "Ba2 Li1 Tb1 Sn1 O6\n1.0\n4.285148 0.000000 4.285148\n-4.274488 4.568910 -0.010660\n-4.263828 0.000000 4.263828\nBa Li Tb Sn O\n2 1 1 1 6\ndirect\n0.790143 0.580287 0.709857 Ba\n0.209857 0.419713 0.290143 Ba\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.000000 Tb\n0.500000 0.000000 0.500000 Sn\n0.266495 0.000000 0.250114 O\n0.733505 0.000000 0.749886 O\n0.260123 0.520246 0.739877 O\n0.739877 0.479754 0.260123 O\n0.266495 0.000000 0.749886 O\n0.733505 0.000000 0.250114 O\n",
"nsites": 11,
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"elements": [
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"Li",
"Tb",
"Sn",
"O"
],
"chemical_system": "Ba-Li-O-Sn-Tb",
"density": 6.516773318483732,
"density_atomic": 0.0658847015362726,
"volume": 166.95833393043432,
"volume_molar": 9.140423527128725,
"formula_full": "Ba2 Li1 Tb1 Sn1 O6",
"formula_reduced": "Ba2LiTbSnO6",
"formula_anonymous": "ABCD2E6",
"energy": -75.05178703,
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"updated_at": "2021-11-28T01:38:39.696000Z",
"spacegroup": 71
},
{
"id": "mp-10858",
"created_at": "2022-09-04T14:48:09.605346Z",
"structure_string": "Lu2 B4 C4\n1.0\n5.319229 0.000000 0.000000\n0.000000 5.319229 0.000000\n0.000000 0.000000 3.438655\nLu B C\n2 4 4\ndirect\n0.500000 0.500000 0.000000 Lu\n0.000000 0.000000 0.000000 Lu\n0.135974 0.635974 0.500000 B\n0.635974 0.864026 0.500000 B\n0.864026 0.364026 0.500000 B\n0.364026 0.135974 0.500000 B\n0.837370 0.662630 0.500000 C\n0.337370 0.837370 0.500000 C\n0.662630 0.162630 0.500000 C\n0.162630 0.337370 0.500000 C\n",
"nsites": 10,
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"B",
"C"
],
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"density": 7.530418186707828,
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"volume": 97.29398251610431,
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"formula_full": "Lu2 B4 C4",
"formula_reduced": "Lu(BC)2",
"formula_anonymous": "AB2C2",
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{
"id": "mp-1190370",
"created_at": "2022-09-04T14:48:09.617499Z",
"structure_string": "Cs2 Nd4 Ag6 Te10\n1.0\n2.333339 -8.254546 0.000000\n2.333339 8.254546 0.000000\n0.000000 0.000000 18.998961\nCs Nd Ag Te\n2 4 6 10\ndirect\n0.559210 0.440790 0.250000 Cs\n0.440790 0.559210 0.750000 Cs\n0.690564 0.309436 0.906931 Nd\n0.309436 0.690564 0.093069 Nd\n0.690564 0.309436 0.593069 Nd\n0.309436 0.690564 0.406931 Nd\n0.840463 0.159537 0.250000 Ag\n0.159537 0.840463 0.750000 Ag\n0.086074 0.913926 0.469665 Ag\n0.913926 0.086074 0.530335 Ag\n0.086074 0.913926 0.030335 Ag\n0.913926 0.086074 0.969665 Ag\n0.060767 0.939233 0.880843 Te\n0.939233 0.060767 0.119157 Te\n0.060767 0.939233 0.619157 Te\n0.939233 0.060767 0.380843 Te\n0.673599 0.326401 0.427184 Te\n0.326401 0.673599 0.572816 Te\n0.673599 0.326401 0.072816 Te\n0.326401 0.673599 0.927184 Te\n0.246546 0.753454 0.250000 Te\n0.753454 0.246546 0.750000 Te\n",
"nsites": 22,
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],
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"density": 6.275791785733889,
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"volume": 731.8648325063333,
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"formula_full": "Cs2 Nd4 Ag6 Te10",
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{
"id": "mp-860970",
"created_at": "2022-09-04T14:48:09.621799Z",
"structure_string": "Li6 Mn6 P6 O24\n1.0\n3.887753 -6.733787 0.000000\n3.887753 6.733787 0.000000\n0.000000 0.000000 9.874303\nLi Mn P O\n6 6 6 24\ndirect\n0.034149 0.591626 0.490634 Li\n0.557476 0.965851 0.490634 Li\n0.408374 0.442524 0.490634 Li\n0.442524 0.408374 0.990634 Li\n0.591626 0.034149 0.990634 Li\n0.965851 0.557476 0.990634 Li\n0.232412 0.947167 0.267784 Mn\n0.052833 0.285245 0.267784 Mn\n0.285245 0.052833 0.767784 Mn\n0.714755 0.767588 0.267784 Mn\n0.767588 0.714755 0.767784 Mn\n0.947167 0.232412 0.767784 Mn\n0.333333 0.666667 0.176387 P\n0.000000 0.000000 0.002415 P\n0.000000 0.000000 0.502415 P\n0.333333 0.666667 0.774215 P\n0.666667 0.333333 0.676387 P\n0.666667 0.333333 0.274215 P\n0.079106 0.864665 0.450889 O\n0.186072 0.732952 0.124914 O\n0.391648 0.876403 0.831822 O\n0.123597 0.515245 0.831822 O\n0.267048 0.453120 0.124914 O\n0.333333 0.666667 0.334016 O\n0.000000 0.000000 0.164119 O\n0.000000 0.000000 0.664119 O\n0.333333 0.666667 0.617755 O\n0.135335 0.214442 0.450889 O\n0.214442 0.135335 0.950889 O\n0.546880 0.813928 0.124914 O\n0.484755 0.608352 0.831822 O\n0.785558 0.920894 0.450889 O\n0.453120 0.267048 0.624914 O\n0.515245 0.123597 0.331822 O\n0.608352 0.484755 0.331822 O\n0.813928 0.546880 0.624914 O\n0.666667 0.333333 0.834016 O\n0.666667 0.333333 0.117755 O\n0.920894 0.785558 0.950889 O\n0.732952 0.186072 0.624914 O\n0.876403 0.391648 0.331822 O\n0.864665 0.079106 0.950889 O\n",
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"formula_full": "Li6 Mn6 P6 O24",
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"spacegroup": 159
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{
"id": "mp-763209",
"created_at": "2022-09-04T14:48:09.626835Z",
"structure_string": "Li8 V4 O8 F4\n1.0\n3.023505 0.000000 0.000000\n0.008250 7.362697 0.000000\n0.021136 0.179981 10.412287\nLi V O F\n8 4 8 4\ndirect\n0.000091 0.851713 0.663076 Li\n0.999457 0.857753 0.155014 Li\n0.000160 0.156095 0.325765 Li\n0.002032 0.137408 0.844966 Li\n0.499438 0.839144 0.411285 Li\n0.499893 0.878099 0.941517 Li\n0.497983 0.131143 0.074925 Li\n0.500134 0.150851 0.576655 Li\n0.998956 0.494652 0.008765 V\n0.991444 0.500549 0.498872 V\n0.507351 0.503028 0.253197 V\n0.503750 0.480747 0.741148 V\n0.993988 0.341065 0.666242 O\n0.017446 0.352761 0.173800 O\n0.996439 0.654679 0.336692 O\n0.999301 0.003629 0.000534 O\n0.496543 0.349989 0.420403 O\n0.492333 0.369442 0.914165 O\n0.513679 0.648107 0.085004 O\n0.488389 0.648856 0.586657 O\n0.001896 0.653317 0.823051 F\n0.999821 0.999326 0.499354 F\n0.499815 0.001148 0.260127 F\n0.499581 0.996498 0.738785 F\n",
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{
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