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{
"id": "jvasp-64082",
"created_at": "2022-09-04T14:36:13.667558Z",
"updated_at": "2022-09-04T14:36:13.667592Z",
"structure_string": "Ba4 Mn1 Co1\n1.0\n0.000000 4.864458 4.864458\n4.864458 0.000000 4.864458\n4.864458 4.864458 0.000000\nBa Mn Co\n4 1 1\ndirect\n0.124962 0.625013 0.625013 Ba\n0.625013 0.625013 0.625013 Ba\n0.625013 0.124962 0.625013 Ba\n0.625013 0.625013 0.124962 Ba\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Co\n",
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{
"id": "jvasp-23544",
"created_at": "2022-09-04T14:37:35.774125Z",
"updated_at": "2022-09-04T14:37:35.774150Z",
"structure_string": "Na3 Ge4 Pt4\n1.0\n6.304864 0.000000 -2.229106\n-3.152432 5.460172 -2.229106\n-0.000000 -0.000000 6.687318\nNa Ge Pt\n3 4 4\ndirect\n0.000000 0.500000 0.500000 Na\n0.500000 -0.000000 0.500000 Na\n0.500000 0.500000 -0.000001 Na\n0.000000 0.363855 -0.000000 Ge\n0.363855 -0.000000 -0.000000 Ge\n0.000000 0.000000 0.363855 Ge\n0.636145 0.636145 0.636144 Ge\n0.000000 0.000000 0.718220 Pt\n0.718219 -0.000000 -0.000001 Pt\n0.281780 0.281780 0.281780 Pt\n0.000000 0.718219 -0.000000 Pt\n",
"nsites": 11,
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{
"id": "jvasp-103776",
"created_at": "2022-09-04T14:37:03.026366Z",
"updated_at": "2022-09-04T14:37:03.026398Z",
"structure_string": "H8 C13 S1 O1\n1.0\n3.808251 0.026658 -0.586954\n-1.679290 5.725220 0.010152\n-0.103773 0.022269 10.552572\nH C S O\n8 13 1 1\ndirect\n0.361582 0.854225 0.854318 H\n0.242400 0.851935 0.401155 H\n0.443133 0.204724 0.579769 H\n0.570127 0.052042 0.230422 H\n0.678981 0.225112 0.812958 H\n0.890029 0.112822 0.454859 H\n0.131095 0.838226 0.619730 H\n0.929786 0.789606 0.175790 H\n0.917075 0.641353 0.237358 C\n0.258556 0.705739 0.660212 C\n0.093096 0.675820 0.364687 C\n0.383084 0.714869 0.792423 C\n0.522988 0.371006 0.055508 C\n0.721318 0.415819 0.188045 C\n0.717234 0.226913 0.268738 C\n0.089222 0.487668 0.445773 C\n0.517089 0.535577 0.846138 C\n0.416017 0.344810 0.639612 C\n0.900413 0.262171 0.394044 C\n0.546180 0.353242 0.770459 C\n0.262760 0.517205 0.582086 C\n0.188722 0.134446 0.007187 S\n0.645310 0.551926 0.979358 O\n",
"nsites": 23,
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"elements": [
"H",
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],
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"density": 1.5310255148743663,
"density_atomic": 0.09990302624541329,
"volume": 230.22325613540627,
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"formula_full": "H8 C13 S1 O1",
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"formula_anonymous": "ABC8D13",
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"spacegroup": 1
},
{
"id": "jvasp-21916",
"created_at": "2022-09-04T14:38:19.601238Z",
"updated_at": "2022-09-04T14:38:19.601262Z",
"structure_string": "Er4 Ge4 Pt4\n1.0\n4.352132 0.000000 0.000000\n0.000000 6.951800 0.000000\n0.000000 0.000000 7.609557\nEr Ge Pt\n4 4 4\ndirect\n0.750000 0.497313 0.796507 Er\n0.250000 0.002687 0.296507 Er\n0.750000 0.997313 0.703494 Er\n0.250000 0.502687 0.203494 Er\n0.250000 0.690032 0.589540 Ge\n0.250000 0.190032 0.910460 Ge\n0.750000 0.309968 0.410460 Ge\n0.750000 0.809968 0.089540 Ge\n0.250000 0.791814 0.916098 Pt\n0.250000 0.291814 0.583902 Pt\n0.750000 0.708186 0.416098 Pt\n0.750000 0.208186 0.083902 Pt\n",
"nsites": 12,
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"elements": [
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"Ge",
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],
"chemical_system": "Er-Ge-Pt",
"density": 12.549391563744145,
"density_atomic": 0.05212217659679153,
"volume": 230.22829788613777,
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"formula_full": "Er4 Ge4 Pt4",
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"formula_anonymous": "ABC",
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"spacegroup": 62
},
{
"id": "jvasp-62045",
"created_at": "2022-09-04T14:35:58.689832Z",
"updated_at": "2022-09-04T14:35:58.689855Z",
"structure_string": "Au4 Br4\n1.0\n-3.556681 3.556681 4.550173\n3.556681 -3.556681 4.550173\n3.556681 3.556681 -4.550173\nAu Br\n4 4\ndirect\n0.000000 0.000000 0.000000 Au\n0.000000 0.500000 0.500000 Au\n0.000000 0.000000 0.500000 Au\n0.500000 -0.000000 0.000000 Au\n0.183779 0.433779 0.250000 Br\n0.433779 0.183779 0.750000 Br\n0.816220 0.566221 0.750000 Br\n0.566221 0.816220 0.250000 Br\n",
"nsites": 8,
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"elements": [
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"density_atomic": 0.03474659536377989,
"volume": 230.23838497682738,
"volume_molar": 17.33159953356905,
"formula_full": "Au4 Br4",
"formula_reduced": "AuBr",
"formula_anonymous": "AB",
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"spacegroup": 141
},
{
"id": "jvasp-116508",
"created_at": "2022-09-04T14:38:41.930724Z",
"updated_at": "2022-09-04T14:38:41.930752Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n8.728320 -0.041345 3.856318\n8.277984 2.767717 3.856318\n0.191094 0.030635 9.485237\nLi Mn Co O\n8 2 4 14\ndirect\n0.342571 0.342573 0.076773 Li\n0.083425 0.083427 0.202242 Li\n0.786438 0.786443 0.353066 Li\n0.498133 0.498138 0.500170 Li\n0.215787 0.215790 0.649301 Li\n0.924708 0.924717 0.783910 Li\n0.650485 0.650492 0.933434 Li\n0.713852 0.713857 0.134852 Li\n0.999405 0.999411 0.000546 Mn\n0.145942 0.145944 0.422298 Mn\n0.569957 0.569963 0.715542 Co\n0.284698 0.284702 0.861712 Co\n0.429148 0.429151 0.285159 Co\n0.857830 0.857838 0.570891 Co\n0.818752 0.818760 0.951881 O\n0.469399 0.469405 0.897222 O\n0.184069 0.184070 0.023954 O\n0.900266 0.900272 0.178868 O\n0.608810 0.608814 0.337244 O\n0.330694 0.330698 0.465754 O\n0.041413 0.041416 0.613425 O\n0.758727 0.758734 0.749567 O\n0.243077 0.243080 0.269865 O\n0.956996 0.957003 0.387627 O\n0.670198 0.670204 0.539134 O\n0.386330 0.386335 0.673571 O\n0.098708 0.098712 0.819384 O\n0.530111 0.530114 0.102618 O\n",
"nsites": 28,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.508109002255238,
"density_atomic": 0.12160013692974367,
"volume": 230.2628986032921,
"volume_molar": 4.952412811409401,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
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"spacegroup": 8
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{
"id": "jvasp-22377",
"created_at": "2022-09-04T14:38:31.536829Z",
"updated_at": "2022-09-04T14:38:31.536841Z",
"structure_string": "Ho4 As4 Pd4\n1.0\n4.108813 0.000000 0.000000\n-0.000000 7.043709 0.000000\n0.000000 0.000000 7.956357\nHo As Pd\n4 4 4\ndirect\n0.250000 0.033707 0.192587 Ho\n0.749999 0.966293 0.807413 Ho\n0.250000 0.533707 0.307413 Ho\n0.749999 0.466293 0.692587 Ho\n0.250000 0.744247 0.620536 As\n0.749999 0.255753 0.379464 As\n0.250000 0.244247 0.879464 As\n0.749999 0.755753 0.120536 As\n0.749999 0.357441 0.062888 Pd\n0.250000 0.642559 0.937113 Pd\n0.749999 0.857441 0.437113 Pd\n0.250000 0.142559 0.562888 Pd\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Pd"
],
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"density": 9.988363078510353,
"density_atomic": 0.05211337532788968,
"volume": 230.26718044067897,
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"formula_full": "Ho4 As4 Pd4",
"formula_reduced": "HoAsPd",
"formula_anonymous": "ABC",
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"spacegroup": 62
},
{
"id": "jvasp-58353",
"created_at": "2022-09-04T14:37:45.522202Z",
"updated_at": "2022-09-04T14:37:45.522227Z",
"structure_string": "Ba2 Ti2 S6\n1.0\n3.385535 -5.863918 0.000000\n3.385535 5.863918 -0.000000\n0.000000 -0.000000 5.799496\nBa Ti S\n2 2 6\ndirect\n0.333332 0.666666 0.750000 Ba\n0.666666 0.333332 0.250000 Ba\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.833278 0.166721 0.750000 S\n0.666557 0.833278 0.250000 S\n0.166721 0.333441 0.250000 S\n0.833278 0.666557 0.750000 S\n0.166721 0.833278 0.250000 S\n0.333441 0.166721 0.750000 S\n",
"nsites": 10,
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"elements": [
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],
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"density": 4.0583618218814435,
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"volume": 230.2689843434849,
"volume_molar": 13.867122363787022,
"formula_full": "Ba2 Ti2 S6",
"formula_reduced": "BaTiS3",
"formula_anonymous": "ABC3",
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"spacegroup": 194
},
{
"id": "jvasp-117059",
"created_at": "2022-09-04T14:38:49.759937Z",
"updated_at": "2022-09-04T14:38:49.759962Z",
"structure_string": "Ba2 Y2 Mn2 Cu2 O10\n1.0\n5.228795 0.011550 1.734338\n-0.586795 5.195780 1.734333\n0.073231 0.082158 8.528534\nBa Y Mn Cu O\n2 2 2 2 10\ndirect\n0.008386 0.008387 0.983241 Ba\n0.508387 0.508387 0.983241 Ba\n0.271869 0.271869 0.456267 Y\n0.771870 0.771869 0.456267 Y\n0.151393 0.651393 0.697210 Mn\n0.651398 0.151398 0.697201 Mn\n0.372346 0.872346 0.255285 Cu\n0.872370 0.372370 0.255236 Cu\n0.611360 0.111360 0.277270 O\n0.111360 0.611360 0.277269 O\n0.424734 0.424730 0.650534 O\n0.924730 0.924734 0.650533 O\n0.029828 0.529829 0.940354 O\n0.424737 0.924737 0.650533 O\n0.529842 0.029842 0.940329 O\n0.111377 0.111375 0.277262 O\n0.924734 0.424734 0.650533 O\n0.611375 0.611377 0.277262 O\n",
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],
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"density_atomic": 0.07816873530364746,
"volume": 230.27109150581455,
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"formula_full": "Ba2 Y2 Mn2 Cu2 O10",
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},
{
"id": "jvasp-100186",
"created_at": "2022-09-04T14:36:35.432313Z",
"updated_at": "2022-09-04T14:36:35.432322Z",
"structure_string": "In6 Pb2\n1.0\n6.878595 0.000000 0.000000\n-3.439296 5.957037 0.000000\n0.000000 0.000000 5.619829\nIn Pb\n6 2\ndirect\n0.165320 0.330641 0.250000 In\n0.669359 0.834680 0.250000 In\n0.165320 0.834680 0.250000 In\n0.834680 0.669359 0.750000 In\n0.330641 0.165321 0.750000 In\n0.834680 0.165321 0.750000 In\n0.333333 0.666667 0.750000 Pb\n0.666667 0.333333 0.250000 Pb\n",
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"elements": [
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"volume": 230.27836556366245,
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"spacegroup": 194
},
{
"id": "jvasp-113233",
"created_at": "2022-09-04T14:38:45.645436Z",
"updated_at": "2022-09-04T14:38:45.645468Z",
"structure_string": "Li4 Cr5 Bi1 O12\n1.0\n5.146005 0.000058 -0.783286\n2.572960 4.499638 -0.391642\n-0.242907 0.000098 9.982526\nLi Cr Bi O\n4 5 1 12\ndirect\n0.246345 0.335175 0.737147 Li\n0.418448 0.335231 0.262841 Li\n0.581584 0.664764 0.737183 Li\n0.753617 0.664823 0.262804 Li\n0.163852 0.672291 0.499997 Cr\n0.666568 0.666848 -0.000016 Cr\n0.333421 0.333147 -0.000016 Cr\n0.836113 0.327769 0.499995 Cr\n0.500006 -0.000012 0.499996 Cr\n0.000022 0.000011 0.000084 Bi\n0.961653 0.391440 0.884424 O\n0.429833 -0.000294 0.115466 O\n0.646772 0.391570 0.115580 O\n0.867061 0.657768 0.600908 O\n0.209732 -0.000005 0.601720 O\n0.037790 0.608647 0.115571 O\n0.475156 0.657781 0.399083 O\n0.132889 0.342286 0.399105 O\n0.353429 0.608782 0.884433 O\n0.570590 -0.000291 0.884537 O\n0.524821 0.342284 0.600889 O\n0.790275 -0.000001 0.398272 O\n",
"nsites": 22,
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],
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"density_atomic": 0.09553198120074746,
"volume": 230.28937245392194,
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"formula_full": "Li4 Cr5 Bi1 O12",
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},
{
"id": "jvasp-10198",
"created_at": "2022-09-04T14:38:08.525594Z",
"updated_at": "2022-09-04T14:38:08.525625Z",
"structure_string": "Li4 Ge4 O10\n1.0\n5.007285 0.001625 -0.000641\n-0.001757 5.548069 -2.187817\n0.000879 0.055061 8.268193\nLi Ge O\n4 4 10\ndirect\n0.605795 0.703472 0.110488 Li\n0.105794 0.592983 0.889511 Li\n0.105786 0.403220 0.110487 Li\n0.605787 0.292733 0.889512 Li\n0.100210 0.013659 0.708482 Ge\n0.100218 0.982546 0.291511 Ge\n0.600210 0.305178 0.291518 Ge\n0.600218 0.691034 0.708488 Ge\n0.498720 0.498128 0.499998 O\n0.955177 0.746476 0.731027 O\n0.455176 0.015449 0.268972 O\n0.455178 0.980778 0.731031 O\n0.955179 0.249745 0.268968 O\n0.989463 0.723554 0.131425 O\n0.989456 0.272669 0.868565 O\n0.489455 0.404104 0.131434 O\n0.489463 0.592130 0.868574 O\n-0.001281 0.998130 0.500001 O\n",
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"elements": [
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],
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"density": 3.448831877230714,
"density_atomic": 0.07815894834186571,
"volume": 230.29992575217815,
"volume_molar": 7.704992054984254,
"formula_full": "Li4 Ge4 O10",
"formula_reduced": "Li2Ge2O5",
"formula_anonymous": "A2B2C5",
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"spacegroup": 37
}
]
}