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{
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{
"id": "mp-1173984",
"created_at": "2022-09-04T14:46:00.053950Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n5.092741 0.000000 0.000000\n-0.880842 5.062790 0.000000\n-2.423444 -2.182798 6.905734\nLi Mn Co O\n6 2 2 10\ndirect\n0.807188 0.494668 0.599074 Li\n0.390503 0.495309 0.797126 Li\n0.000000 0.500000 0.000000 Li\n0.609497 0.504691 0.202874 Li\n0.192812 0.505332 0.400926 Li\n0.000000 0.000000 0.500000 Li\n0.600908 0.006166 0.698665 Mn\n0.399092 0.993834 0.301335 Mn\n0.195237 0.999939 0.890318 Co\n0.804763 0.000061 0.109682 Co\n0.584034 0.776685 0.454727 O\n0.224223 0.772536 0.667418 O\n0.790109 0.782550 0.847817 O\n0.406747 0.767886 0.063317 O\n0.022427 0.767725 0.246056 O\n0.977573 0.232275 0.753944 O\n0.593253 0.232114 0.936683 O\n0.209891 0.217450 0.152183 O\n0.775777 0.227464 0.332582 O\n0.415966 0.223315 0.545273 O\n",
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"spacegroup": 2
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{
"id": "mp-1246384",
"created_at": "2022-09-04T14:46:03.820847Z",
"structure_string": "Mg2 Mn1 Fe3 S8\n1.0\n6.087109 -0.002649 3.515692\n2.028331 5.725476 3.512666\n0.004429 -0.000607 7.023680\nMg Mn Fe S\n2 1 3 8\ndirect\n0.874306 0.878262 0.873475 Mg\n0.125698 0.121758 0.126520 Mg\n0.500000 0.999963 0.500044 Mn\n0.500002 0.500002 0.499975 Fe\n0.500015 0.499997 0.000003 Fe\n0.000001 0.499999 0.500007 Fe\n0.741576 0.719763 0.742139 S\n0.258006 0.280361 0.703872 S\n0.267543 0.695947 0.268377 S\n0.703987 0.279747 0.257942 S\n0.732436 0.304070 0.731600 S\n0.296031 0.720222 0.742057 S\n0.258415 0.280252 0.257857 S\n0.741987 0.719654 0.296134 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.579686095330969,
"density_atomic": 0.057202708089386975,
"volume": 244.74365755766502,
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"formula_full": "Mg2 Mn1 Fe3 S8",
"formula_reduced": "Mg2MnFe3S8",
"formula_anonymous": "AB2C3D8",
"energy": -83.42295727,
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"energy_uncorrected": -79.39895727,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.093000Z",
"spacegroup": 166
},
{
"id": "mp-673145",
"created_at": "2022-09-04T14:46:01.504638Z",
"structure_string": "Li2 Cu8 P6 O24\n1.0\n7.399730 0.000000 0.000000\n-0.334195 7.763779 0.000000\n-3.535214 -3.350474 8.222945\nLi Cu P O\n2 8 6 24\ndirect\n0.361934 0.144447 0.375562 Li\n0.638066 0.855553 0.624438 Li\n0.984671 0.209383 0.547197 Cu\n0.731381 0.471693 0.078742 Cu\n0.733720 0.104951 0.099374 Cu\n0.266280 0.895049 0.900626 Cu\n0.268619 0.528307 0.921258 Cu\n0.294903 0.607372 0.284703 Cu\n0.015329 0.790617 0.452803 Cu\n0.705097 0.392628 0.715297 Cu\n0.692378 0.452401 0.391963 P\n0.980662 0.752363 0.059688 P\n0.019338 0.247637 0.940312 P\n0.391416 0.136137 0.743744 P\n0.307622 0.547599 0.608037 P\n0.608584 0.863862 0.256256 P\n0.582684 0.662671 0.138480 O\n0.811084 0.653994 0.491814 O\n0.186085 0.424346 0.052166 O\n0.813915 0.575654 0.947834 O\n0.467531 0.438329 0.339502 O\n0.741405 0.364819 0.239455 O\n0.258595 0.635181 0.760545 O\n0.077088 0.739803 0.231471 O\n0.139392 0.744304 0.987029 O\n0.522875 0.129334 0.649710 O\n0.532469 0.561671 0.660498 O\n0.546623 0.993398 0.158198 O\n0.902518 0.929758 0.073505 O\n0.168818 0.057168 0.622475 O\n0.922912 0.260197 0.768529 O\n0.188916 0.346006 0.508186 O\n0.097482 0.070242 0.926495 O\n0.752778 0.326625 0.494799 O\n0.477125 0.870666 0.350290 O\n0.860608 0.255696 0.012971 O\n0.417316 0.337329 0.861520 O\n0.453377 0.006602 0.841802 O\n0.247222 0.673375 0.505201 O\n0.831182 0.942832 0.377525 O\n",
"nsites": 40,
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"elements": [
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"P",
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],
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"density": 3.8387196930256646,
"density_atomic": 0.08467273105637493,
"volume": 472.4071079432655,
"volume_molar": 7.112255250147148,
"formula_full": "Li2 Cu8 P6 O24",
"formula_reduced": "LiCu4(PO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -265.67261336,
"energy_per_atom": -6.641815334,
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"updated_at": "2021-11-28T01:37:17.218000Z",
"spacegroup": 2
},
{
"id": "mp-1520871",
"created_at": "2022-09-04T14:46:01.526659Z",
"structure_string": "Sr1 Eu1 Dy1 Cr1 O6\n1.0\n0.000000 -4.064418 -4.064418\n4.064418 -0.000000 -4.064418\n4.064418 -4.064418 0.000000\nSr Eu Dy Cr O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Dy\n-0.000000 -0.000000 -0.000000 Cr\n0.766615 0.233385 0.233385 O\n0.233385 0.766615 0.766615 O\n0.766615 0.233385 0.766615 O\n0.233385 0.766615 0.233385 O\n0.766615 0.766615 0.233385 O\n0.233385 0.233385 0.766615 O\n",
"nsites": 10,
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"elements": [
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"Cr",
"O"
],
"chemical_system": "Cr-Dy-Eu-O-Sr",
"density": 6.802163950126258,
"density_atomic": 0.07446889440725807,
"volume": 134.2842549173841,
"volume_molar": 8.086786849642092,
"formula_full": "Sr1 Eu1 Dy1 Cr1 O6",
"formula_reduced": "SrEuDyCrO6",
"formula_anonymous": "ABCDE6",
"energy": -85.04743757,
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"updated_at": "2021-11-28T01:37:15.429000Z",
"spacegroup": 216
},
{
"id": "mp-768591",
"created_at": "2022-09-04T14:46:00.144821Z",
"structure_string": "Li4 Nb3 Fe5 O16\n1.0\n3.052361 5.308859 0.000000\n-3.052361 5.308859 0.000000\n0.000000 0.083431 9.846212\nLi Nb Fe O\n4 3 5 16\ndirect\n0.671478 0.671478 0.900004 Li\n0.005261 0.005261 0.001796 Li\n0.012463 0.012463 0.491766 Li\n0.336061 0.336061 0.382783 Li\n0.827249 0.827249 0.217804 Nb\n0.663536 0.168667 0.715418 Nb\n0.168667 0.663536 0.715418 Nb\n0.824165 0.340452 0.213143 Fe\n0.654761 0.654761 0.486626 Fe\n0.340452 0.824165 0.213143 Fe\n0.170738 0.170738 0.718903 Fe\n0.323238 0.323238 0.002741 Fe\n0.830049 0.313113 0.604675 O\n0.515625 0.515625 0.327110 O\n0.670780 0.670780 0.101233 O\n0.997274 0.997274 0.308428 O\n0.989769 0.989769 0.819591 O\n0.313113 0.830049 0.604675 O\n0.966694 0.521272 0.332380 O\n0.521272 0.966694 0.332380 O\n0.160849 0.160849 0.100186 O\n0.839118 0.839118 0.604934 O\n0.490787 0.047722 0.844860 O\n0.047722 0.490787 0.844860 O\n0.346252 0.346252 0.598810 O\n0.669913 0.156447 0.097433 O\n0.486581 0.486581 0.830716 O\n0.156447 0.669913 0.097433 O\n",
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"volume_molar": 6.863239209440491,
"formula_full": "Li4 Nb3 Fe5 O16",
"formula_reduced": "Li4Nb3Fe5O16",
"formula_anonymous": "A3B4C5D16",
"energy": -223.16131094,
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"spacegroup": 8
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{
"id": "mp-868646",
"created_at": "2022-09-04T14:46:05.180683Z",
"structure_string": "Li4 V5 Sn3 O16\n1.0\n-6.114634 0.000000 0.000000\n3.046450 5.335822 0.000000\n-0.050543 -0.097098 -9.732864\nLi V Sn O\n4 5 3 16\ndirect\n0.327888 0.651905 0.890883 Li\n0.012300 0.025073 0.992410 Li\n0.005025 0.012142 0.499721 Li\n0.666618 0.331486 0.395787 Li\n0.328259 0.663461 0.490195 V\n0.169013 0.337780 0.214335 V\n0.665843 0.327130 0.985981 V\n0.338116 0.168830 0.711409 V\n0.825150 0.165655 0.713540 V\n0.660874 0.829958 0.213569 Sn\n0.168787 0.830436 0.213261 Sn\n0.829825 0.660087 0.714200 Sn\n0.669496 0.841876 0.599724 O\n0.480482 0.963905 0.346205 O\n0.333617 0.665533 0.097011 O\n0.999055 0.000638 0.316507 O\n0.993261 0.005112 0.809839 O\n0.169503 0.842559 0.599866 O\n0.474940 0.515682 0.342417 O\n0.040387 0.517159 0.342077 O\n0.838535 0.675802 0.091353 O\n0.148040 0.320688 0.609597 O\n0.959195 0.469361 0.840694 O\n0.511993 0.467274 0.841145 O\n0.677128 0.328886 0.601269 O\n0.841669 0.169968 0.101846 O\n0.537563 0.043706 0.832601 O\n0.327737 0.167904 0.100397 O\n",
"nsites": 28,
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],
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"formula_full": "Li4 V5 Sn3 O16",
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"spacegroup": 1
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{
"id": "mp-1031097",
"created_at": "2022-09-04T14:45:58.814568Z",
"structure_string": "Rb1 Ce1 Mg6 O8\n1.0\n9.184848 -0.000000 0.000000\n0.000000 4.725352 0.000000\n0.000000 0.000000 4.725352\nRb Ce Mg O\n1 1 6 8\ndirect\n0.500000 0.000000 -0.000000 Rb\n0.000000 0.000000 -0.000000 Ce\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.271017 0.000000 0.500000 Mg\n0.728983 -0.000000 0.500000 Mg\n0.271017 0.500000 -0.000000 Mg\n0.728983 0.500000 0.000000 Mg\n0.233951 -0.000000 0.000000 O\n0.766049 0.000000 -0.000000 O\n0.250278 0.500000 0.500000 O\n0.749722 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": 0.07801528120311908,
"volume": 205.08802574642664,
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"formula_full": "Rb1 Ce1 Mg6 O8",
"formula_reduced": "RbCeMg6O8",
"formula_anonymous": "ABC6D8",
"energy": -96.05388204,
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"updated_at": "2021-11-28T01:37:08.969000Z",
"spacegroup": 123
},
{
"id": "mp-1218310",
"created_at": "2022-09-04T14:46:01.839338Z",
"structure_string": "Sr1 Eu1 Co2 O6\n1.0\n3.788584 0.000000 0.000000\n0.000000 3.788584 0.000000\n0.000000 0.000000 7.676178\nSr Eu Co O\n1 1 2 6\ndirect\n0.000000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.252582 Co\n0.500000 0.500000 0.747418 Co\n0.000000 0.500000 0.229451 O\n0.000000 0.500000 0.770549 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.500000 0.000000 0.229451 O\n0.500000 0.000000 0.770549 O\n",
"nsites": 10,
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"volume": 110.17901323316292,
"volume_molar": 6.635135264880097,
"formula_full": "Sr1 Eu1 Co2 O6",
"formula_reduced": "SrEu(CoO3)2",
"formula_anonymous": "ABC2D6",
"energy": -76.42877141,
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{
"id": "mp-1095321",
"created_at": "2022-09-04T14:46:01.903933Z",
"structure_string": "W2 Br10\n1.0\n6.893521 0.008526 -0.091332\n-3.324621 6.196114 -2.429750\n-0.015132 -0.158594 9.983014\nW Br\n2 10\ndirect\n0.898270 0.288636 0.785666 W\n0.101730 0.711364 0.214334 W\n0.231276 0.677732 0.958430 Br\n0.768724 0.322268 0.041570 Br\n0.573098 0.937128 0.666225 Br\n0.426902 0.062872 0.333775 Br\n0.063299 0.313050 0.574441 Br\n0.936701 0.686950 0.425559 Br\n0.113433 0.131790 0.850668 Br\n0.886567 0.868210 0.149332 Br\n0.705520 0.487002 0.757751 Br\n0.294480 0.512998 0.242249 Br\n",
"nsites": 12,
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],
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"volume": 423.9750904299064,
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"formula_full": "W2 Br10",
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{
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{
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{
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}
]
}