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{
"id": "mp-778088",
"created_at": "2022-09-04T14:43:13.502019Z",
"structure_string": "Li32 Mn13 Cr3 O48\n1.0\n-5.001429 0.000000 0.000000\n-0.014839 -8.678219 0.000000\n1.619975 2.823336 19.196258\nLi Mn Cr O\n32 13 3 48\ndirect\n0.991581 0.168305 0.249414 Li\n0.875336 0.374435 0.375134 Li\n0.749412 0.249793 0.000078 Li\n0.743663 0.919988 0.000523 Li\n0.994499 0.167615 0.749703 Li\n0.755867 0.579672 0.499922 Li\n0.875570 0.375611 0.875186 Li\n0.749856 0.251462 0.499850 Li\n0.744153 0.919210 0.500535 Li\n0.624770 0.125113 0.125005 Li\n0.755304 0.580419 0.999720 Li\n0.507159 0.331638 0.250423 Li\n0.622178 0.124687 0.625195 Li\n0.500369 0.000477 0.249946 Li\n0.494011 0.668242 0.249872 Li\n0.505698 0.332188 0.750313 Li\n0.376807 0.874231 0.374846 Li\n0.498331 0.000161 0.749847 Li\n0.249469 0.749735 0.000017 Li\n0.494218 0.667906 0.749911 Li\n0.244596 0.419148 0.000168 Li\n0.377020 0.874584 0.874872 Li\n0.257243 0.081520 0.499284 Li\n0.249505 0.749809 0.499986 Li\n0.124807 0.625030 0.124987 Li\n0.243298 0.418406 0.500032 Li\n0.006055 0.831502 0.249947 Li\n0.257006 0.081023 0.999854 Li\n0.124437 0.624412 0.624808 Li\n0.000101 0.499969 0.249912 Li\n0.006274 0.831863 0.750309 Li\n0.001118 0.500576 0.750307 Li\n0.873242 0.706963 0.374503 Mn\n0.873266 0.707677 0.874375 Mn\n0.625540 0.791345 0.125010 Mn\n0.624723 0.458485 0.125002 Mn\n0.626239 0.791464 0.625008 Mn\n0.623394 0.459621 0.624390 Mn\n0.374937 0.541733 0.375076 Mn\n0.375644 0.210135 0.375567 Mn\n0.374764 0.541585 0.874995 Mn\n0.375807 0.209681 0.875577 Mn\n0.124631 0.958434 0.124950 Mn\n0.125632 0.291531 0.124945 Mn\n0.126510 0.957468 0.625648 Mn\n0.880049 0.039761 0.375001 Cr\n0.880675 0.041631 0.874839 Cr\n0.120321 0.289918 0.625051 Cr\n0.963732 0.106402 0.068952 O\n0.928116 0.785043 0.069020 O\n0.927524 0.427385 0.068114 O\n0.967823 0.106881 0.569019 O\n0.822066 0.965035 0.181139 O\n0.822619 0.322615 0.182022 O\n0.928135 0.785032 0.568947 O\n0.923074 0.429498 0.567349 O\n0.786612 0.643405 0.181006 O\n0.711960 0.853374 0.318564 O\n0.822221 0.965350 0.680947 O\n0.825475 0.324244 0.681833 O\n0.677987 0.534453 0.319018 O\n0.675567 0.177086 0.317900 O\n0.786706 0.643712 0.680812 O\n0.712297 0.853496 0.818272 O\n0.463698 0.606516 0.069033 O\n0.571398 0.715168 0.431071 O\n0.572624 0.073862 0.432111 O\n0.678043 0.534087 0.818884 O\n0.676826 0.175834 0.817967 O\n0.427584 0.927250 0.068066 O\n0.428390 0.285218 0.069154 O\n0.537000 0.394263 0.430954 O\n0.462360 0.607290 0.568885 O\n0.571133 0.714923 0.930980 O\n0.569293 0.073442 0.932361 O\n0.322421 0.822734 0.182029 O\n0.321945 0.464991 0.181120 O\n0.428350 0.927583 0.567935 O\n0.428705 0.285912 0.569135 O\n0.537626 0.394251 0.931093 O\n0.286247 0.143422 0.181012 O\n0.212949 0.357078 0.319060 O\n0.322500 0.821667 0.681795 O\n0.323299 0.464021 0.681062 O\n0.177389 0.677716 0.318110 O\n0.175254 0.036897 0.319059 O\n0.288612 0.140090 0.681627 O\n0.212869 0.356827 0.818901 O\n0.072647 0.572418 0.431918 O\n0.075579 0.217283 0.431661 O\n0.177444 0.677491 0.817998 O\n0.178794 0.036379 0.818878 O\n0.033216 0.893387 0.431125 O\n0.072589 0.572497 0.931932 O\n0.075089 0.216516 0.931399 O\n0.031129 0.893818 0.930937 O\n",
"nsites": 96,
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"elements": [
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],
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"density": 3.707514634907156,
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"volume": 833.1847106763726,
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"formula_full": "Li32 Mn13 Cr3 O48",
"formula_reduced": "Li32Mn13Cr3O48",
"formula_anonymous": "A3B13C32D48",
"energy": -657.81458207,
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"updated_at": "2021-11-28T01:36:01.181000Z",
"spacegroup": 1
},
{
"id": "mp-1187380",
"created_at": "2022-09-04T14:43:13.663802Z",
"structure_string": "Tb1 Ta3\n1.0\n0.000000 3.441803 3.441803\n3.441803 0.000000 3.441803\n3.441803 3.441803 0.000000\nTb Ta\n1 3\ndirect\n0.000000 0.000000 0.000000 Tb\n0.250000 0.250000 0.250000 Ta\n0.750000 0.750000 0.750000 Ta\n0.500000 0.500000 0.500000 Ta\n",
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"updated_at": "2021-11-28T01:36:07.592000Z",
"spacegroup": 225
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{
"id": "mp-1031881",
"created_at": "2022-09-04T14:43:13.506570Z",
"structure_string": "Mg6 Ti1 Ni1 O8\n1.0\n8.859836 0.000000 0.000000\n0.000000 4.215561 0.000000\n0.000000 0.000000 4.215561\nMg Ti Ni O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.236331 0.000000 0.500000 Mg\n0.763669 0.000000 0.500000 Mg\n0.236331 0.500000 0.000000 Mg\n0.763669 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Ti\n0.000000 0.000000 0.000000 Ni\n0.275335 0.000000 0.000000 O\n0.724665 0.000000 0.000000 O\n0.250890 0.500000 0.500000 O\n0.749110 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"density_atomic": 0.10162101858333919,
"volume": 157.44774282968274,
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"formula_full": "Mg6 Ti1 Ni1 O8",
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"formula_anonymous": "ABC6D8",
"energy": -106.37910589,
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"updated_at": "2021-11-28T01:36:06.806000Z",
"spacegroup": 123
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{
"id": "mp-561321",
"created_at": "2022-09-04T14:43:13.508421Z",
"structure_string": "As8 Se8 S16 N16 Cl8 F48\n1.0\n19.990687 0.000000 0.000000\n0.000000 9.545536 0.000000\n0.000000 6.695062 10.551034\nAs Se S N Cl F\n8 8 16 16 8 48\ndirect\n0.965033 0.499709 0.247917 As\n0.207710 0.029546 0.400278 As\n0.707710 0.970454 0.099722 As\n0.534967 0.499709 0.747917 As\n0.034967 0.500291 0.752083 As\n0.292290 0.029546 0.900278 As\n0.465033 0.500291 0.252083 As\n0.792290 0.970454 0.599722 As\n0.278306 0.392919 0.469146 Se\n0.484762 0.141395 0.676135 Se\n0.984762 0.858605 0.823865 Se\n0.221694 0.392919 0.969146 Se\n0.515238 0.858605 0.323865 Se\n0.778306 0.607081 0.030854 Se\n0.721694 0.607081 0.530854 Se\n0.015238 0.141395 0.176135 Se\n0.649559 0.437798 0.100921 S\n0.492670 0.916258 0.887263 S\n0.103137 0.067781 0.754070 S\n0.735769 0.388671 0.743301 S\n0.764231 0.388671 0.243301 S\n0.235769 0.611329 0.756699 S\n0.896863 0.932219 0.245930 S\n0.507330 0.083742 0.112737 S\n0.603137 0.932219 0.745930 S\n0.007330 0.916258 0.387263 S\n0.992670 0.083742 0.612737 S\n0.396863 0.067781 0.254070 S\n0.264231 0.611329 0.256699 S\n0.350441 0.562202 0.899079 S\n0.850441 0.437798 0.600921 S\n0.149559 0.562202 0.399079 S\n0.805736 0.587475 0.495860 N\n0.809888 0.341461 0.727502 N\n0.934595 0.097777 0.142631 N\n0.565405 0.097777 0.642631 N\n0.305736 0.412525 0.004140 N\n0.694264 0.587475 0.995860 N\n0.434595 0.902223 0.357369 N\n0.065405 0.902223 0.857369 N\n0.938094 0.845781 0.372103 N\n0.309888 0.658539 0.772498 N\n0.061906 0.154219 0.627897 N\n0.438094 0.154219 0.127897 N\n0.194264 0.412525 0.504140 N\n0.190112 0.658539 0.272498 N\n0.690112 0.341461 0.227502 N\n0.561906 0.845781 0.872103 N\n0.586574 0.962520 0.402364 Cl\n0.660306 0.477741 0.458747 Cl\n0.913426 0.962520 0.902364 Cl\n0.839694 0.477741 0.958747 Cl\n0.339694 0.522259 0.541253 Cl\n0.160306 0.522259 0.041253 Cl\n0.086574 0.037480 0.097636 Cl\n0.413426 0.037480 0.597636 Cl\n0.014070 0.445779 0.907913 F\n0.767612 0.761676 0.658106 F\n0.502283 0.690490 0.716058 F\n0.615799 0.593024 0.691966 F\n0.456323 0.402052 0.804436 F\n0.317923 0.823255 0.957449 F\n0.232388 0.238324 0.341894 F\n0.231712 0.057254 0.253447 F\n0.043677 0.402052 0.304436 F\n0.182836 0.007507 0.544283 F\n0.682836 0.992493 0.955717 F\n0.768288 0.942746 0.746553 F\n0.442349 0.554181 0.097338 F\n0.568671 0.308299 0.778685 F\n0.942349 0.445819 0.402662 F\n0.289269 0.958999 0.460986 F\n0.817923 0.176745 0.542551 F\n0.817164 0.992493 0.455717 F\n0.997717 0.690490 0.216058 F\n0.317164 0.007507 0.044283 F\n0.115799 0.406976 0.808034 F\n0.874753 0.898241 0.662310 F\n0.789269 0.041001 0.039014 F\n0.182077 0.823255 0.457449 F\n0.125247 0.101759 0.337690 F\n0.485930 0.445779 0.407913 F\n0.002283 0.309510 0.783942 F\n0.267612 0.238324 0.841894 F\n0.931329 0.308299 0.278685 F\n0.557651 0.445819 0.902662 F\n0.731712 0.942746 0.246553 F\n0.431329 0.691701 0.221315 F\n0.732388 0.761676 0.158106 F\n0.625247 0.898241 0.162310 F\n0.210731 0.958999 0.960986 F\n0.514070 0.554221 0.592087 F\n0.710731 0.041001 0.539014 F\n0.884201 0.593024 0.191966 F\n0.068671 0.691701 0.721315 F\n0.497717 0.309510 0.283942 F\n0.956323 0.597948 0.695564 F\n0.374753 0.101759 0.837690 F\n0.543677 0.597948 0.195564 F\n0.268288 0.057254 0.753447 F\n0.384201 0.406976 0.308034 F\n0.985930 0.554221 0.092087 F\n0.057651 0.554181 0.597338 F\n0.682077 0.176745 0.042551 F\n",
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{
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{
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"structure_string": "Rb4 Cu1 Si2 O7\n1.0\n6.386204 0.000000 0.000000\n-2.196333 6.838120 0.000000\n-1.316349 -3.561201 6.183919\nRb Cu Si O\n4 1 2 7\ndirect\n0.602065 0.359051 0.719482 Rb\n0.397935 0.640949 0.280518 Rb\n0.708726 0.235930 0.221579 Rb\n0.291274 0.764070 0.778421 Rb\n0.000000 0.000000 0.500000 Cu\n0.992904 0.856762 0.223691 Si\n0.007096 0.143238 0.776309 Si\n0.242001 0.010998 0.229730 O\n0.248860 0.163728 0.566363 O\n0.751140 0.836272 0.433637 O\n0.030241 0.377464 0.763738 O\n0.969759 0.622536 0.236262 O\n0.757999 0.989002 0.770270 O\n0.000000 0.000000 0.000000 O\n",
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{
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{
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{
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{
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{
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"structure_string": "Li4 Mn2 V2 P8 O28\n1.0\n4.867677 -8.322723 -0.008976\n4.836056 8.304002 -0.008556\n-2.276185 0.004483 6.677314\nLi Mn V P O\n4 2 2 8 28\ndirect\n0.158387 0.019007 0.675919 Li\n0.729801 0.090386 0.323982 Li\n0.233445 0.593617 0.326465 Li\n0.655745 0.517535 0.672721 Li\n0.394299 0.392983 0.269137 Mn\n0.358016 0.857149 0.730532 Mn\n0.857234 0.356305 0.727383 V\n0.893003 0.892217 0.272315 V\n0.110836 0.291492 0.521954 P\n0.750299 0.033685 0.912481 P\n0.250332 0.539031 0.911748 P\n0.460558 0.139092 0.482555 P\n0.609034 0.788265 0.517581 P\n0.714089 0.497475 0.086013 P\n0.214213 0.000794 0.089669 P\n0.960206 0.639981 0.477950 P\n0.074430 0.113232 0.484848 O\n0.361122 0.032482 0.609356 O\n0.582500 0.015208 0.915021 O\n0.081981 0.518462 0.909742 O\n0.222378 0.378388 0.753219 O\n0.373718 0.029271 0.249875 O\n0.234955 0.171105 0.091293 O\n0.212589 0.390513 0.392887 O\n0.454478 0.295851 0.504319 O\n0.137954 0.675502 0.517981 O\n0.637255 0.173385 0.517183 O\n0.861726 0.187310 0.851328 O\n0.363874 0.693165 0.850050 O\n0.212858 0.915631 0.887776 O\n0.721642 0.415749 0.887094 O\n0.334445 0.537871 0.112424 O\n0.835568 0.029859 0.111989 O\n0.062551 0.889928 0.153652 O\n0.559308 0.383142 0.143801 O\n0.575667 0.610229 0.478922 O\n0.452384 0.793229 0.496896 O\n0.952070 0.294997 0.507995 O\n0.859289 0.535453 0.603988 O\n0.719167 0.873583 0.749857 O\n0.875031 0.528049 0.247164 O\n0.733355 0.665881 0.085032 O\n0.717769 0.891354 0.395673 O\n0.954862 0.797738 0.492231 O\n",
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}
]
}