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{
"id": "jvasp-117698",
"created_at": "2022-09-04T14:38:53.625097Z",
"updated_at": "2022-09-04T14:38:53.625125Z",
"structure_string": "Be1 S2\n1.0\n3.526341 -0.573599 -0.168301\n1.248222 -5.196625 0.166486\n0.511514 -3.966576 -3.108439\nBe S\n1 2\ndirect\n0.006443 0.934110 0.964963 Be\n0.908015 0.375889 0.333119 S\n0.451795 0.840750 0.248568 S\n",
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{
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"structure_string": "Li8 Mn2 Co4 O14\n1.0\n4.794660 0.061939 0.995295\n1.486759 4.713398 0.439363\n0.380225 -0.247127 10.252569\nLi Mn Co O\n8 2 4 14\ndirect\n0.074790 0.500022 0.850278 Li\n0.651433 0.500018 0.696885 Li\n0.217229 0.500086 0.565308 Li\n0.781436 0.500059 0.437045 Li\n0.352755 0.499942 0.294649 Li\n0.923719 0.499965 0.152684 Li\n0.498481 0.499961 0.003110 Li\n0.717175 0.000069 0.565517 Li\n-0.001166 0.999976 0.002402 Mn\n0.575291 -0.000028 0.849551 Mn\n0.855650 0.000008 0.288658 Co\n0.427990 -0.000000 0.144032 Co\n0.143770 -0.000006 0.712552 Co\n0.284506 0.000023 0.430869 Co\n0.255792 0.223919 0.001024 O\n0.743316 0.776043 0.000886 O\n0.313108 0.775661 0.860641 O\n0.882829 0.771862 0.724542 O\n0.432210 0.773805 0.572690 O\n0.037421 0.773703 0.419166 O\n0.595957 0.785118 0.284368 O\n0.171244 0.776233 0.140473 O\n0.392804 0.227986 0.724635 O\n0.995022 0.226192 0.572860 O\n0.543184 0.226416 0.419253 O\n0.119528 0.214914 0.284507 O\n0.688233 0.223771 0.140599 O\n0.826310 0.224282 0.860800 O\n",
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],
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"density_atomic": 0.1221978273459614,
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"formula_full": "Li8 Mn2 Co4 O14",
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{
"id": "jvasp-121345",
"created_at": "2022-09-04T14:38:53.899592Z",
"updated_at": "2022-09-04T14:38:53.899620Z",
"structure_string": "Li7 Sn4 O12\n1.0\n5.350724 0.000536 0.480929\n-2.748946 4.590593 0.480929\n0.004331 0.007643 9.999537\nLi Sn O\n7 4 12\ndirect\n0.842070 0.695966 0.252543 Li\n0.304033 0.157928 0.747458 Li\n0.146769 0.296503 0.255025 Li\n0.703495 0.853230 0.744976 Li\n0.915052 0.084948 0.000000 Li\n0.008428 0.537225 0.736121 Li\n0.462772 0.991571 0.263880 Li\n0.419329 0.580670 0.500000 Sn\n0.585490 0.414509 0.000000 Sn\n0.751611 0.248389 0.500000 Sn\n0.252304 0.747695 0.000000 Sn\n0.042144 0.247576 0.627143 O\n0.752422 0.957855 0.372857 O\n0.606463 0.118794 0.884618 O\n0.881205 0.393536 0.115383 O\n0.417744 0.872237 0.624925 O\n0.499928 0.329500 0.374679 O\n0.305429 0.465350 0.884406 O\n0.534648 0.694570 0.115595 O\n0.670499 0.500071 0.625321 O\n0.226363 0.038980 0.122260 O\n0.127762 0.582255 0.375076 O\n0.961019 0.773637 0.877741 O\n",
"nsites": 23,
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"elements": [
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"density": 4.837180785684962,
"density_atomic": 0.09365050036491399,
"volume": 245.59398946486476,
"volume_molar": 6.430441627684229,
"formula_full": "Li7 Sn4 O12",
"formula_reduced": "Li7(SnO3)4",
"formula_anonymous": "A4B7C12",
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"spacegroup": 5
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{
"id": "jvasp-122457",
"created_at": "2022-09-04T14:38:54.109747Z",
"updated_at": "2022-09-04T14:38:54.109787Z",
"structure_string": "V3 P4 S12\n1.0\n5.937289 -0.007675 0.443153\n-3.062353 5.086595 0.443153\n0.070821 0.125113 12.672518\nV P S\n3 4 12\ndirect\n0.831005 0.168993 0.500000 V\n0.671771 0.328229 -0.000000 V\n0.173737 0.826264 0.500000 V\n0.966446 0.972509 0.087125 P\n0.471255 0.466912 0.587723 P\n0.533088 0.528745 0.412277 P\n0.027491 0.033554 0.912875 P\n0.113425 0.108752 0.621158 S\n0.633061 0.611123 0.126952 S\n0.007534 0.696446 0.873460 S\n0.545210 0.197345 0.376008 S\n0.719023 0.073890 0.873733 S\n0.926108 0.280976 0.126266 S\n0.459016 0.797302 0.625169 S\n0.891248 0.886574 0.378842 S\n0.802654 0.454790 0.623992 S\n0.303554 -0.007534 0.126540 S\n0.202699 0.540985 0.374831 S\n0.388877 0.366939 0.873048 S\n",
"nsites": 19,
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"elements": [
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"chemical_system": "P-S-V",
"density": 2.877314818601998,
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"volume": 381.7607426517005,
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"formula_full": "V3 P4 S12",
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"formula_anonymous": "A3B4C12",
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"spacegroup": 5
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{
"id": "jvasp-121964",
"created_at": "2022-09-04T14:38:54.089980Z",
"updated_at": "2022-09-04T14:38:54.090006Z",
"structure_string": "Ba1 Mn2 P2 O9\n1.0\n5.088396 0.022610 0.472033\n2.675231 4.328443 0.472033\n-0.168567 -0.094472 8.515679\nBa Mn P O\n1 2 2 9\ndirect\n0.906743 0.093257 -0.000000 Ba\n0.256858 0.450763 0.616998 Mn\n0.549237 0.743141 0.383002 Mn\n0.226794 0.444327 0.254087 P\n0.555673 0.773206 0.745912 P\n0.581875 0.418125 0.500000 O\n0.039404 0.533009 0.417486 O\n0.466991 0.960595 0.582514 O\n0.359777 0.658427 0.215473 O\n0.341573 0.640223 0.784526 O\n0.999680 0.511523 0.128724 O\n0.488476 0.000322 0.871276 O\n0.897357 0.498434 0.741251 O\n0.501567 0.102643 0.258748 O\n",
"nsites": 14,
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"elements": [
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"P",
"O"
],
"chemical_system": "Ba-Mn-O-P",
"density": 4.013329593707822,
"density_atomic": 0.07467003730311512,
"volume": 187.49153617224644,
"volume_molar": 8.065003015270714,
"formula_full": "Ba1 Mn2 P2 O9",
"formula_reduced": "BaMn2P2O9",
"formula_anonymous": "AB2C2D9",
"energy_above_hull": 2.9996716394827585,
"spacegroup": 5
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{
"id": "jvasp-120957",
"created_at": "2022-09-04T14:38:54.850084Z",
"updated_at": "2022-09-04T14:38:54.850124Z",
"structure_string": "Ca1 Te3\n1.0\n5.454371 -0.617117 -0.585761\n1.344454 -4.241481 0.015458\n0.870753 0.247616 -6.497921\nCa Te\n1 3\ndirect\n0.124463 0.933357 0.766809 Ca\n0.791894 0.601939 0.571427 Te\n0.124406 0.010066 0.266751 Te\n0.456645 0.268231 0.962841 Te\n",
"nsites": 4,
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"elements": [
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"density": 4.926095568008081,
"density_atomic": 0.028060708684782495,
"volume": 142.54807478077794,
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"formula_full": "Ca1 Te3",
"formula_reduced": "CaTe3",
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"spacegroup": 5
},
{
"id": "jvasp-123705",
"created_at": "2022-09-04T14:38:54.929742Z",
"updated_at": "2022-09-04T14:38:54.929758Z",
"structure_string": "Se2 S1\n1.0\n1.981158 -3.665717 0.038563\n2.184027 3.782843 0.000000\n0.046135 -0.026636 4.935589\nSe S\n2 1\ndirect\n0.758161 0.772334 0.493257 Se\n0.241840 0.014173 0.840075 Se\n0.000000 0.213491 0.166667 S\n",
"nsites": 3,
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"elements": [
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],
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"density": 4.124169363466473,
"density_atomic": 0.03921835160690203,
"volume": 76.49480095619396,
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"formula_full": "Se2 S1",
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"spacegroup": 5
},
{
"id": "jvasp-121237",
"created_at": "2022-09-04T14:38:55.308887Z",
"updated_at": "2022-09-04T14:38:55.308915Z",
"structure_string": "Al1 P3\n1.0\n6.168400 0.537795 0.556670\n0.322790 -3.804113 -0.481744\n1.733054 3.380247 -2.751629\nAl P\n1 3\ndirect\n0.909636 0.059599 0.940550 Al\n0.409472 0.562300 0.914114 P\n0.162601 0.375721 0.259673 P\n0.656689 0.745005 0.197817 P\n",
"nsites": 4,
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"elements": [
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"formula_full": "Al1 P3",
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"spacegroup": 5
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{
"id": "jvasp-91628",
"created_at": "2022-09-04T14:35:44.574093Z",
"updated_at": "2022-09-04T14:35:44.574120Z",
"structure_string": "Mg1 Si1 H2 O4\n1.0\n0.000000 0.000000 -2.852760\n0.233299 -4.320768 0.000000\n-4.787290 -0.013451 0.000000\nMg Si H O\n1 1 2 4\ndirect\n0.500000 0.498522 0.526147 Mg\n0.000000 0.999211 0.995777 Si\n0.000000 0.023561 0.479971 H\n0.500000 0.538391 0.031954 H\n0.000000 0.771118 0.693564 O\n0.500000 0.751438 0.144432 O\n0.000000 0.199858 0.338853 O\n0.500000 0.226403 0.889501 O\n",
"nsites": 8,
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"volume": 59.017635123991894,
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"formula_full": "Mg1 Si1 H2 O4",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 6
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{
"id": "jvasp-44344",
"created_at": "2022-09-04T14:35:46.478536Z",
"updated_at": "2022-09-04T14:35:46.478566Z",
"structure_string": "Li3 Mn2 Fe1 B3 O9\n1.0\n0.000000 8.173918 -0.004450\n3.093304 0.000000 0.000000\n0.000000 -4.073335 -7.089547\nLi Mn Fe B O\n3 2 1 3 9\ndirect\n0.984887 0.499999 0.700305 Li\n0.300348 0.499999 0.285357 Li\n0.712761 0.499999 0.012547 Li\n0.360530 0.000000 0.990506 Mn\n0.009314 0.000000 0.369555 Mn\n0.632830 0.000000 0.640193 Fe\n0.667455 0.499999 0.336415 B\n0.334903 0.499999 0.665053 B\n0.997741 0.000000 -0.000973 B\n0.530134 0.499999 0.745400 O\n0.916743 0.000000 0.803723 O\n0.576549 0.499999 0.441713 O\n0.193037 0.000000 0.112711 O\n0.862253 0.499999 0.426351 O\n0.562835 0.499999 0.141233 O\n0.253524 0.499999 0.779358 O\n0.883486 0.000000 0.080126 O\n0.220683 0.499999 0.470435 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 3.3613571606433026,
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"volume": 179.3111063507078,
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"formula_full": "Li3 Mn2 Fe1 B3 O9",
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{
"id": "jvasp-93140",
"created_at": "2022-09-04T14:35:46.617950Z",
"updated_at": "2022-09-04T14:35:46.617979Z",
"structure_string": "Ce1 Mg6 C1\n1.0\n6.722241 1.518685 0.000000\n-2.296442 5.734198 0.000000\n0.000000 0.000000 4.498849\nCe Mg C\n1 6 1\ndirect\n0.125788 0.340437 0.250000 Ce\n0.609448 0.350349 0.250000 Mg\n0.546879 0.865611 0.250000 Mg\n0.269240 0.020110 0.750000 Mg\n0.424222 0.571847 0.750000 Mg\n0.808525 0.108327 0.750000 Mg\n0.883266 0.636796 0.750000 Mg\n0.332634 0.106529 0.250000 C\n",
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],
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{
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"created_at": "2022-09-04T14:35:50.500167Z",
"updated_at": "2022-09-04T14:35:50.500188Z",
"structure_string": "Fe8 O8 F8\n1.0\n0.000000 9.305118 -0.008660\n3.011029 0.000000 0.000000\n0.000000 -0.005227 -9.275559\nFe O F\n8 8 8\ndirect\n0.982194 0.000000 0.005622 Fe\n0.993699 0.000000 0.514893 Fe\n0.771079 0.500000 0.747768 Fe\n0.781469 0.500000 0.258532 Fe\n0.481751 0.000000 0.496881 Fe\n0.488211 0.000000 0.013258 Fe\n0.239352 0.500000 0.724082 Fe\n0.264915 0.500000 0.251311 Fe\n0.140412 0.000000 0.642711 O\n0.343789 0.000000 0.339974 O\n0.395551 0.500000 0.106534 O\n0.398168 0.500000 0.590938 O\n0.857545 0.000000 0.358865 O\n0.846651 0.000000 0.850655 O\n0.905070 0.500000 0.104970 O\n0.899893 0.500000 0.598748 O\n0.648877 0.000000 0.649610 F\n0.656147 0.000000 0.153565 F\n0.592271 0.500000 0.901839 F\n0.601196 0.500000 0.395208 F\n0.344370 0.000000 0.845322 F\n0.156684 0.000000 0.152716 F\n0.104401 0.500000 0.903676 F\n0.106301 0.500000 0.392321 F\n",
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],
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"volume": 259.8825642056626,
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"formula_full": "Fe8 O8 F8",
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}
]
}