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{
"id": "mp-766533",
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"structure_string": "Li12 Cr3 Fe1 P4 C4 O28\n1.0\n6.470404 0.000000 0.000000\n0.000000 8.650314 0.000000\n0.000000 0.767327 9.998571\nLi Cr Fe P C O\n12 3 1 4 4 28\ndirect\n0.000000 0.905325 0.617605 Li\n0.000000 0.903727 0.120514 Li\n0.225171 0.726286 0.874757 Li\n0.774829 0.726286 0.874757 Li\n0.225601 0.726143 0.375173 Li\n0.774399 0.726143 0.375173 Li\n0.726249 0.273879 0.625054 Li\n0.273751 0.273879 0.625054 Li\n0.726251 0.273159 0.125516 Li\n0.273749 0.273159 0.125516 Li\n0.500000 0.097559 0.880585 Li\n0.500000 0.097305 0.380612 Li\n0.500000 0.664812 0.606956 Cr\n0.500000 0.664496 0.106941 Cr\n0.000000 0.334521 0.892490 Cr\n0.000000 0.334353 0.394882 Fe\n0.000000 0.588934 0.641339 P\n0.000000 0.586254 0.141043 P\n0.500000 0.411236 0.859246 P\n0.500000 0.410893 0.359761 P\n0.500000 0.968296 0.646901 C\n0.500000 0.968362 0.146603 C\n0.000000 0.031524 0.853139 C\n0.000000 0.034772 0.350765 C\n0.500000 0.938919 0.523109 O\n0.000000 0.889654 0.816994 O\n0.500000 0.938707 0.022808 O\n0.500000 0.852807 0.739521 O\n0.000000 0.890436 0.320467 O\n0.500000 0.852911 0.239310 O\n0.186499 0.688050 0.585089 O\n0.813501 0.688050 0.585089 O\n0.186311 0.687165 0.087410 O\n0.813689 0.687165 0.087410 O\n0.500000 0.577787 0.906602 O\n0.000000 0.580630 0.796632 O\n0.500000 0.577629 0.406376 O\n0.000000 0.571253 0.297229 O\n0.500000 0.420905 0.703912 O\n0.000000 0.422282 0.595252 O\n0.500000 0.420030 0.204479 O\n0.000000 0.422047 0.090899 O\n0.313568 0.312161 0.914788 O\n0.686432 0.312161 0.914788 O\n0.687287 0.312289 0.415341 O\n0.312713 0.312289 0.415341 O\n0.000000 0.146782 0.760472 O\n0.500000 0.109975 0.682513 O\n0.000000 0.146116 0.255312 O\n0.000000 0.060401 0.976721 O\n0.500000 0.109921 0.182228 O\n0.000000 0.070177 0.473528 O\n",
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"formula_full": "Li12 Cr3 Fe1 P4 C4 O28",
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"spacegroup": 6
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{
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"created_at": "2022-09-04T14:44:28.147801Z",
"structure_string": "Ca4 Sn4 S12\n1.0\n10.024154 0.000000 0.000000\n0.000000 5.023836 0.000000\n0.000000 0.144977 10.016059\nCa Sn S\n4 4 12\ndirect\n0.500000 0.096484 0.015827 Ca\n0.000000 0.111121 0.985052 Ca\n0.500000 0.101894 0.540282 Ca\n0.000000 0.062042 0.404911 Ca\n0.752531 0.511445 0.739240 Sn\n0.742177 0.498849 0.258154 Sn\n0.247469 0.511445 0.739240 Sn\n0.257823 0.498849 0.258154 Sn\n0.733043 0.443745 0.999097 S\n0.266957 0.443745 0.999097 S\n0.761123 0.305951 0.499007 S\n0.238877 0.305951 0.499007 S\n0.735266 0.998717 0.820530 S\n0.766320 0.988286 0.189835 S\n0.264734 0.998717 0.820530 S\n0.233680 0.988286 0.189835 S\n0.500000 0.572841 0.673260 S\n0.000000 0.541544 0.270604 S\n0.500000 0.358393 0.273318 S\n0.000000 0.398494 0.746334 S\n",
"nsites": 20,
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"elements": [
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"density": 3.3576873728699916,
"density_atomic": 0.039650615912600946,
"volume": 504.40578386183427,
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"formula_full": "Ca4 Sn4 S12",
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},
{
"id": "mp-756328",
"created_at": "2022-09-04T14:44:28.120960Z",
"structure_string": "Mn2 Sn6 P8 O32\n1.0\n5.148137 -0.025464 -0.000037\n-0.048890 10.516558 6.219848\n0.048799 -10.516573 6.219880\nMn Sn P O\n2 6 8 32\ndirect\n0.050484 0.238466 0.511540 Mn\n0.051132 0.738428 0.011527 Mn\n0.450159 0.480415 0.269599 Sn\n0.450118 0.980384 0.769618 Sn\n0.550635 0.518566 0.731471 Sn\n0.550639 0.018526 0.231428 Sn\n0.958730 0.265292 0.984718 Sn\n0.958731 0.765287 0.484701 Sn\n0.113795 0.434339 0.815650 P\n0.113784 0.934332 0.315665 P\n0.431151 0.166230 0.083789 P\n0.431102 0.666212 0.583779 P\n0.584083 0.827908 0.922095 P\n0.583896 0.327881 0.422115 P\n0.870962 0.572604 0.177419 P\n0.870904 0.072556 0.677426 P\n0.161649 0.364212 0.885834 O\n0.161653 0.864146 0.385796 O\n0.148223 0.543752 0.206290 O\n0.148162 0.043688 0.706267 O\n0.292673 0.820649 0.929364 O\n0.292505 0.320578 0.429393 O\n0.325137 0.596698 0.653274 O\n0.325184 0.096728 0.153299 O\n0.671674 0.399412 0.350589 O\n0.671941 0.899439 0.850579 O\n0.723573 0.168714 0.081294 O\n0.723573 0.668706 0.581287 O\n0.816193 0.447733 0.802303 O\n0.816180 0.947702 0.302287 O\n0.882256 0.643948 0.106078 O\n0.882140 0.143906 0.606084 O\n0.256449 0.373230 0.683817 O\n0.256486 0.873235 0.183825 O\n0.256504 0.566178 0.876754 O\n0.256472 0.066160 0.376767 O\n0.303769 0.101706 0.949182 O\n0.303802 0.601706 0.449164 O\n0.303820 0.300844 0.148295 O\n0.303775 0.800818 0.648310 O\n0.721596 0.695029 0.858516 O\n0.721513 0.195008 0.358525 O\n0.721581 0.891485 0.054979 O\n0.721517 0.391461 0.554990 O\n0.702438 0.446534 0.113655 O\n0.702389 0.946483 0.613671 O\n0.702415 0.636376 0.303493 O\n0.702450 0.136305 0.803506 O\n",
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"elements": [
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],
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"density": 3.900363714520473,
"density_atomic": 0.07127156634122622,
"volume": 673.4803577936093,
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"formula_full": "Mn2 Sn6 P8 O32",
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"updated_at": "2021-11-28T01:36:35.682000Z",
"spacegroup": 6
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{
"id": "mp-625172",
"created_at": "2022-09-04T14:44:28.933006Z",
"structure_string": "H12 Cl4 O20\n1.0\n5.856808 0.000000 0.000000\n0.000000 6.950790 0.000000\n0.000000 0.287006 9.290900\nH Cl O\n12 4 20\ndirect\n0.137165 0.908662 0.145631 H\n0.862835 0.908662 0.145631 H\n0.000000 0.736635 0.242073 H\n0.000000 0.609629 0.592812 H\n0.000000 0.835871 0.679583 H\n0.000000 0.605020 0.771798 H\n0.500000 0.113374 0.915930 H\n0.500000 0.334173 0.821373 H\n0.500000 0.108081 0.736081 H\n0.500000 0.380194 0.413419 H\n0.500000 0.399263 0.232848 H\n0.500000 0.167766 0.316888 H\n0.500000 0.681338 0.935408 Cl\n0.500000 0.813592 0.422398 Cl\n0.000000 0.296743 0.074810 Cl\n0.000000 0.183745 0.571748 Cl\n0.500000 0.542318 0.816909 O\n0.500000 0.957747 0.298978 O\n0.000000 0.426544 0.193252 O\n0.000000 0.037014 0.693313 O\n0.500000 0.578926 0.074229 O\n0.500000 0.912461 0.556915 O\n0.000000 0.402142 0.937682 O\n0.000000 0.087768 0.436583 O\n0.298200 0.801434 0.920259 O\n0.702625 0.694066 0.408533 O\n0.796139 0.171385 0.084113 O\n0.202179 0.303576 0.587711 O\n0.203861 0.171385 0.084113 O\n0.797821 0.303576 0.587711 O\n0.701800 0.801434 0.920259 O\n0.297375 0.694066 0.408533 O\n0.000000 0.824494 0.156501 O\n0.000000 0.681715 0.681187 O\n0.500000 0.183262 0.823208 O\n0.500000 0.317272 0.320965 O\n",
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"elements": [
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],
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"density": 2.080551834601383,
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"volume": 378.2273591218233,
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"formula_full": "H12 Cl4 O20",
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"energy": -174.66640689000002,
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"spacegroup": 6
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{
"id": "mp-1234007",
"created_at": "2022-09-04T14:44:28.967892Z",
"structure_string": "Ba4 Mg1 Tl8 O16\n1.0\n10.963052 0.367610 0.000000\n0.413890 12.451919 0.000000\n0.000000 0.000000 3.571305\nBa Mg Tl O\n4 1 8 16\ndirect\n0.264454 0.327972 0.750000 Ba\n0.265991 0.871218 0.250000 Ba\n0.731927 0.133050 0.750000 Ba\n0.772255 0.655850 0.250000 Ba\n0.025101 0.449001 0.750000 Mg\n0.122334 0.644930 0.750000 Tl\n0.067933 0.112547 0.750000 Tl\n0.446990 0.623666 0.250000 Tl\n0.427646 0.103733 0.250000 Tl\n0.589965 0.887699 0.750000 Tl\n0.558340 0.394526 0.750000 Tl\n0.932320 0.899265 0.250000 Tl\n0.863940 0.360453 0.250000 Tl\n0.021440 0.740047 0.250000 O\n0.090026 0.938059 0.750000 O\n0.092704 0.420842 0.250000 O\n0.210243 0.158405 0.250000 O\n0.328562 0.701237 0.750000 O\n0.396540 0.982398 0.750000 O\n0.418799 0.437654 0.250000 O\n0.475848 0.216803 0.750000 O\n0.553758 0.778971 0.250000 O\n0.585361 0.570841 0.750000 O\n0.618042 0.016639 0.250000 O\n0.677384 0.312191 0.250000 O\n0.797789 0.841971 0.750000 O\n0.851700 0.493246 0.750000 O\n0.914475 0.076651 0.250000 O\n0.960632 0.277220 0.750000 O\n",
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"formula_full": "Ba4 Mg1 Tl8 O16",
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{
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"structure_string": "Li17 Cl5 O6\n1.0\n3.836373 0.000000 0.000000\n0.000000 -0.004837 5.579158\n0.000000 -16.716989 -0.938296\nLi Cl O\n17 5 6\ndirect\n0.500000 0.266607 0.909812 Li\n0.500000 0.240522 0.566891 Li\n0.500000 0.333437 0.240681 Li\n0.500000 0.717195 0.752808 Li\n0.500000 0.678869 0.435350 Li\n0.500000 0.771441 0.082930 Li\n0.500000 0.207286 0.741622 Li\n0.500000 0.273430 0.077862 Li\n0.500000 0.756536 0.916416 Li\n0.500000 0.729504 0.594215 Li\n0.500000 0.801042 0.249326 Li\n0.000000 0.990843 0.828634 Li\n0.000000 0.973608 0.503552 Li\n0.000000 0.041756 0.159038 Li\n0.000000 0.515246 0.996507 Li\n0.000000 0.460181 0.664020 Li\n0.000000 0.526277 0.343131 Li\n0.000000 0.491512 0.836344 Cl\n0.000000 0.441460 0.493338 Cl\n0.000000 0.538442 0.161203 Cl\n0.000000 0.014410 0.009490 Cl\n0.000000 0.960068 0.677554 Cl\n0.500000 0.990502 0.836191 O\n0.500000 0.937002 0.510260 O\n0.500000 0.044204 0.173800 O\n0.500000 0.515206 0.998308 O\n0.500000 0.462892 0.665827 O\n0.500000 0.570517 0.324892 O\n",
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{
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{
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{
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