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{
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"results": [
{
"id": "mp-1174773",
"created_at": "2022-09-04T14:48:00.030988Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n9.962328 2.586693 0.000000\n-9.962328 2.586693 0.000000\n0.000000 1.941047 4.802413\nLi Mn Co O\n8 2 4 14\ndirect\n0.926155 0.073845 0.500000 Li\n0.355478 0.644522 0.500000 Li\n0.784372 0.215628 0.500000 Li\n0.218143 0.781857 0.500000 Li\n0.644121 0.355879 0.500000 Li\n0.070880 0.929120 0.500000 Li\n0.499881 0.500119 0.500000 Li\n0.285419 0.714581 0.000000 Li\n0.998725 0.001275 0.000000 Mn\n0.145517 0.854483 0.000000 Mn\n0.427465 0.572535 0.000000 Co\n0.857388 0.142612 0.000000 Co\n0.717344 0.282656 0.000000 Co\n0.570968 0.429032 0.000000 Co\n0.699047 0.845740 0.235982 O\n0.103396 0.382054 0.206593 O\n0.571481 0.996651 0.228926 O\n0.974471 0.556078 0.239411 O\n0.397253 0.110174 0.207318 O\n0.843284 0.700958 0.235010 O\n0.278604 0.277736 0.227551 O\n0.154260 0.300953 0.764018 O\n0.617946 0.896604 0.793407 O\n0.003349 0.428519 0.771074 O\n0.443922 0.025529 0.760589 O\n0.889826 0.602747 0.792682 O\n0.299042 0.156716 0.764990 O\n0.722264 0.721396 0.772449 O\n",
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],
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"density_atomic": 0.11312609749130656,
"volume": 247.51141090279125,
"volume_molar": 5.323387700581456,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -182.71496884,
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"updated_at": "2021-11-28T01:38:27.765000Z",
"spacegroup": 5
},
{
"id": "mp-770973",
"created_at": "2022-09-04T14:46:39.999047Z",
"structure_string": "Li24 Mn1 Cr11 O36\n1.0\n4.357219 7.582473 0.000000\n-4.357219 7.582473 0.000000\n0.000000 6.644131 9.632213\nLi Mn Cr O\n24 1 11 36\ndirect\n0.994776 0.009284 0.248764 Li\n0.000680 0.334032 0.002032 Li\n0.667812 0.001798 0.751700 Li\n0.663236 0.672591 0.748996 Li\n0.665292 0.002514 0.500816 Li\n0.327409 0.336764 0.251004 Li\n0.668836 0.325439 0.255079 Li\n0.665671 0.000164 0.249381 Li\n0.334828 0.665172 0.000000 Li\n0.340054 0.991714 0.752467 Li\n0.330443 0.669949 0.750667 Li\n0.331057 0.339141 0.748457 Li\n0.330051 0.669557 0.249333 Li\n0.006983 0.658657 0.751689 Li\n0.999836 0.334329 0.750619 Li\n0.990716 0.005224 0.751236 Li\n0.997486 0.334708 0.499184 Li\n0.660859 0.668943 0.251543 Li\n0.008286 0.659946 0.247533 Li\n0.998202 0.332188 0.248300 Li\n0.665968 0.999320 0.997968 Li\n0.674561 0.331164 0.744921 Li\n0.333872 0.666128 0.500000 Li\n0.341343 0.993017 0.248311 Li\n0.667952 0.332048 0.500000 Mn\n0.659577 0.668078 0.000879 Cr\n0.672987 0.327013 0.000000 Cr\n0.331361 0.008555 0.001110 Cr\n0.331922 0.340423 0.999121 Cr\n0.329174 0.335565 0.501539 Cr\n0.338177 0.004371 0.498845 Cr\n0.007292 0.992708 0.000000 Cr\n0.991445 0.668639 0.998890 Cr\n0.995629 0.661823 0.501155 Cr\n0.004854 0.995146 0.500000 Cr\n0.664435 0.670826 0.498461 Cr\n0.830836 0.162216 0.114889 O\n0.809499 0.497824 0.888787 O\n0.855549 0.825013 0.614652 O\n0.524949 0.501271 0.113852 O\n0.834665 0.170242 0.387741 O\n0.502176 0.190501 0.111213 O\n0.506643 0.835384 0.886192 O\n0.498729 0.475051 0.886148 O\n0.500384 0.189930 0.611685 O\n0.491059 0.831968 0.615750 O\n0.188942 0.167503 0.112440 O\n0.502259 0.478212 0.388982 O\n0.160981 0.857776 0.113289 O\n0.164616 0.493357 0.113808 O\n0.480448 0.164671 0.387846 O\n0.175522 0.141610 0.887607 O\n0.167247 0.511463 0.885554 O\n0.142224 0.839019 0.886711 O\n0.193561 0.168553 0.612577 O\n0.161301 0.500735 0.615537 O\n0.160000 0.860005 0.613525 O\n0.858390 0.824478 0.112393 O\n0.168032 0.508941 0.384250 O\n0.174987 0.144451 0.385348 O\n0.830394 0.525907 0.111520 O\n0.139995 0.840000 0.386475 O\n0.837784 0.169164 0.885111 O\n0.832497 0.811058 0.887560 O\n0.835329 0.519552 0.612154 O\n0.829758 0.165335 0.612259 O\n0.831447 0.806439 0.387423 O\n0.488537 0.832753 0.114446 O\n0.810070 0.499616 0.388315 O\n0.474093 0.169606 0.888480 O\n0.521788 0.497741 0.611018 O\n0.499265 0.838699 0.384463 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 3.572903906015372,
"density_atomic": 0.11312436692601599,
"volume": 636.4676502197659,
"volume_molar": 5.323469137235937,
"formula_full": "Li24 Mn1 Cr11 O36",
"formula_reduced": "Li24MnCr11O36",
"formula_anonymous": "AB11C24D36",
"energy": -500.10200245,
"energy_per_atom": -6.945861145138888,
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"energy_uncorrected": -451.71300245,
"band_gap": 0.7498,
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"is_magnetic": true,
"total_magnetization": 25.0006883,
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"updated_at": "2021-11-28T01:37:46.309000Z",
"spacegroup": 5
},
{
"id": "mp-1033",
"created_at": "2022-09-04T14:42:21.161986Z",
"structure_string": "Be1 Ni1\n1.0\n2.605113 0.000000 0.000000\n0.000000 2.605113 0.000000\n0.000000 0.000000 2.605113\nBe Ni\n1 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.500000 0.500000 0.500000 Ni\n",
"nsites": 2,
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"elements": [
"Be",
"Ni"
],
"chemical_system": "Be-Ni",
"density": 6.359073940626532,
"density_atomic": 0.11312283937514894,
"volume": 17.679895687266175,
"volume_molar": 5.323541022541693,
"formula_full": "Be1 Ni1",
"formula_reduced": "BeNi",
"formula_anonymous": "AB",
"energy": -10.45611205,
"energy_per_atom": -5.228056025,
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"is_magnetic": true,
"total_magnetization": 0.0578313,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.811000Z",
"spacegroup": 221
},
{
"id": "mp-1174004",
"created_at": "2022-09-04T14:43:05.257586Z",
"structure_string": "Li5 Mn1 Co2 O8\n1.0\n2.892757 0.000000 0.000000\n0.000000 5.911232 0.000000\n0.000000 0.084076 8.271487\nLi Mn Co O\n5 1 2 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.255827 0.262899 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.744173 0.737101 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.261160 0.728089 Co\n0.500000 0.738840 0.271911 Co\n0.000000 0.520822 0.243580 O\n0.500000 0.780160 0.000402 O\n0.000000 0.017495 0.765756 O\n0.500000 0.246409 0.513312 O\n0.000000 0.479178 0.756420 O\n0.500000 0.753591 0.486688 O\n0.000000 0.982505 0.234244 O\n0.500000 0.219840 0.999598 O\n",
"nsites": 16,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9388919946933254,
"density_atomic": 0.11312183291263418,
"volume": 141.44042390434973,
"volume_molar": 5.323588386912892,
"formula_full": "Li5 Mn1 Co2 O8",
"formula_reduced": "Li5Mn(CoO4)2",
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"energy": -101.81713125,
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"spacegroup": 10
},
{
"id": "mp-1194365",
"created_at": "2022-09-04T14:39:21.326433Z",
"structure_string": "Th2 B8 O16\n1.0\n2.116103 8.135390 0.000000\n-2.116103 8.135390 0.000000\n0.000000 3.079457 6.675695\nTh B O\n2 8 16\ndirect\n0.187994 0.812006 0.750000 Th\n0.812006 0.187994 0.250000 Th\n0.999411 0.392786 0.796084 B\n0.607214 0.000589 0.703916 B\n0.000589 0.607214 0.203916 B\n0.392786 0.999411 0.296084 B\n0.829699 0.452658 0.508952 B\n0.547342 0.170301 0.991048 B\n0.170301 0.547342 0.491048 B\n0.452658 0.829699 0.008952 B\n0.929066 0.638753 0.667219 O\n0.361247 0.070934 0.832781 O\n0.070934 0.361247 0.332781 O\n0.638753 0.929066 0.167219 O\n0.807830 0.506320 0.990665 O\n0.493680 0.192170 0.509335 O\n0.192170 0.493680 0.009335 O\n0.506320 0.807830 0.490665 O\n0.936048 0.329683 0.703353 O\n0.670317 0.063952 0.796647 O\n0.063952 0.670317 0.296647 O\n0.329683 0.936048 0.203353 O\n0.813646 0.290285 0.514158 O\n0.709715 0.186354 0.985842 O\n0.186354 0.709715 0.485842 O\n0.290285 0.813646 0.014158 O\n",
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"elements": [
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"B",
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],
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"density": 5.826948297709517,
"density_atomic": 0.11311799162895624,
"volume": 229.84849382124685,
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"formula_anonymous": "AB4C8",
"energy": -229.63111802,
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"updated_at": "2021-11-28T01:34:32.093000Z",
"spacegroup": 15
},
{
"id": "mp-866315",
"created_at": "2022-09-04T14:45:43.375364Z",
"structure_string": "Al6 Ni72 B48\n1.0\n5.274112 -7.254246 0.000000\n5.274112 7.254246 0.000000\n0.000000 0.000000 14.557723\nAl Ni B\n6 72 48\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.767112 0.232888 0.260560 Al\n0.732888 0.267112 0.760560 Al\n0.232888 0.767112 0.739440 Al\n0.267112 0.732888 0.239440 Al\n0.925337 0.074663 0.421905 Ni\n0.574663 0.425337 0.921905 Ni\n0.074663 0.925337 0.578095 Ni\n0.425337 0.574663 0.078095 Ni\n0.137079 0.862921 0.125059 Ni\n0.362921 0.637079 0.625059 Ni\n0.862921 0.137079 0.874941 Ni\n0.637079 0.362921 0.374941 Ni\n0.882281 0.117719 0.130793 Ni\n0.617719 0.382281 0.630793 Ni\n0.117719 0.882281 0.869207 Ni\n0.382281 0.617719 0.369207 Ni\n0.014808 0.485192 0.250000 Ni\n0.485192 0.014808 0.750000 Ni\n0.985192 0.514808 0.750000 Ni\n0.514808 0.985192 0.250000 Ni\n0.465433 0.200357 0.497799 Ni\n0.034567 0.299643 0.997799 Ni\n0.200357 0.465433 0.502201 Ni\n0.299643 0.034567 0.002201 Ni\n0.534567 0.799643 0.502201 Ni\n0.965433 0.700357 0.002201 Ni\n0.799643 0.534567 0.497799 Ni\n0.700357 0.965433 0.997799 Ni\n0.175519 0.157840 0.132066 Ni\n0.324481 0.342160 0.632066 Ni\n0.157840 0.175519 0.867934 Ni\n0.342160 0.324481 0.367934 Ni\n0.824481 0.842160 0.867934 Ni\n0.675519 0.657840 0.367934 Ni\n0.842160 0.824481 0.132066 Ni\n0.657840 0.675519 0.632066 Ni\n0.247230 0.022464 0.267632 Ni\n0.252770 0.477536 0.767632 Ni\n0.022464 0.247230 0.732368 Ni\n0.477536 0.252770 0.232368 Ni\n0.752770 0.977536 0.732368 Ni\n0.747230 0.522464 0.232368 Ni\n0.977536 0.752770 0.267632 Ni\n0.522464 0.747230 0.767632 Ni\n0.201448 0.061963 0.434060 Ni\n0.298552 0.438037 0.934060 Ni\n0.061963 0.201448 0.565940 Ni\n0.438037 0.298552 0.065940 Ni\n0.798552 0.938037 0.565940 Ni\n0.701448 0.561963 0.065940 Ni\n0.938037 0.798552 0.434060 Ni\n0.561963 0.701448 0.934060 Ni\n0.049567 0.212448 0.279843 Ni\n0.450433 0.287552 0.779843 Ni\n0.212448 0.049567 0.720157 Ni\n0.287552 0.450433 0.220157 Ni\n0.950433 0.787552 0.720157 Ni\n0.549567 0.712448 0.220157 Ni\n0.787552 0.950433 0.279843 Ni\n0.712448 0.549567 0.779843 Ni\n0.917029 0.349583 0.412097 Ni\n0.582971 0.150417 0.912097 Ni\n0.349583 0.917029 0.587903 Ni\n0.150417 0.582971 0.087903 Ni\n0.082971 0.650417 0.587903 Ni\n0.417029 0.849583 0.087903 Ni\n0.650417 0.082971 0.412097 Ni\n0.849583 0.417029 0.912097 Ni\n0.370125 0.896218 0.396120 Ni\n0.129875 0.603782 0.896120 Ni\n0.896218 0.370125 0.603880 Ni\n0.603782 0.129875 0.103880 Ni\n0.629875 0.103782 0.603880 Ni\n0.870125 0.396218 0.103880 Ni\n0.103782 0.629875 0.396120 Ni\n0.396218 0.870125 0.896120 Ni\n0.173801 0.826199 0.481681 B\n0.326199 0.673801 0.981681 B\n0.826199 0.173801 0.518319 B\n0.673801 0.326199 0.018319 B\n0.294985 0.705015 0.498060 B\n0.205015 0.794985 0.998060 B\n0.705015 0.294985 0.501940 B\n0.794985 0.205015 0.001940 B\n0.727130 0.727130 0.500000 B\n0.772870 0.772870 0.000000 B\n0.272870 0.272870 0.500000 B\n0.227130 0.227130 0.000000 B\n0.116356 0.265659 0.421159 B\n0.383644 0.234341 0.921159 B\n0.265659 0.116356 0.578841 B\n0.234341 0.383644 0.078841 B\n0.883644 0.734341 0.578841 B\n0.616356 0.765659 0.078841 B\n0.734341 0.883644 0.421159 B\n0.765659 0.616356 0.921159 B\n0.009909 0.990091 0.205603 B\n0.490091 0.509909 0.705603 B\n0.990091 0.009909 0.794397 B\n0.509909 0.490091 0.294397 B\n0.025097 0.974903 0.326414 B\n0.474903 0.525097 0.826414 B\n0.974903 0.025097 0.673586 B\n0.525097 0.474903 0.173586 B\n0.143761 0.856239 0.361140 B\n0.356239 0.643761 0.861140 B\n0.856239 0.143761 0.638860 B\n0.643761 0.356239 0.138860 B\n0.064403 0.339511 0.151995 B\n0.435597 0.160489 0.651995 B\n0.339511 0.064403 0.848005 B\n0.160489 0.435597 0.348005 B\n0.935597 0.660489 0.848005 B\n0.564403 0.839511 0.348005 B\n0.660489 0.935597 0.151995 B\n0.839511 0.564403 0.651995 B\n0.446092 0.134712 0.357365 B\n0.053908 0.365288 0.857365 B\n0.134712 0.446092 0.642635 B\n0.365288 0.053908 0.142635 B\n0.553908 0.865288 0.642635 B\n0.946092 0.634712 0.142635 B\n0.865288 0.553908 0.357365 B\n0.634712 0.946092 0.857365 B\n",
"nsites": 126,
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"elements": [
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],
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"density": 7.314375449935784,
"density_atomic": 0.11311116380443609,
"volume": 1113.9484005119787,
"volume_molar": 5.324090529571422,
"formula_full": "Al6 Ni72 B48",
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"formula_anonymous": "AB8C12",
"energy": -800.71038,
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"updated_at": "2021-11-28T01:37:14.072000Z",
"spacegroup": 64
},
{
"id": "mp-1174927",
"created_at": "2022-09-04T14:43:20.551737Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n5.849695 0.000000 0.000000\n-1.460894 6.353755 0.000000\n-2.833412 -1.430059 5.708806\nLi Mn Co O\n7 2 3 12\ndirect\n0.245939 0.330397 0.830687 Li\n0.251559 0.661965 0.165360 Li\n0.259025 0.004741 0.499344 Li\n0.748902 0.334526 0.832079 Li\n0.746972 0.661457 0.170307 Li\n0.751316 0.007474 0.501580 Li\n0.503579 0.332021 0.333205 Li\n0.006100 0.002488 0.003671 Mn\n0.002894 0.330270 0.335200 Mn\n0.986265 0.663732 0.657172 Co\n0.498617 0.004688 0.003330 Co\n0.498299 0.658530 0.659363 Co\n0.112267 0.313907 0.091689 O\n0.119334 0.645596 0.415578 O\n0.105074 0.999181 0.762494 O\n0.644413 0.311079 0.096978 O\n0.637175 0.671493 0.436633 O\n0.638270 0.993234 0.782431 O\n0.356629 0.343775 0.571542 O\n0.368103 0.691934 0.901215 O\n0.354217 0.995860 0.216155 O\n0.887857 0.341127 0.569312 O\n0.872379 0.683322 0.912344 O\n0.904817 0.017202 0.252330 O\n",
"nsites": 24,
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"elements": [
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],
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"volume": 212.18221173102717,
"volume_molar": 5.324129774218203,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
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