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{
"id": "jvasp-41482",
"created_at": "2022-09-04T14:37:39.341367Z",
"updated_at": "2022-09-04T14:37:39.341376Z",
"structure_string": "Tm2 Hg6\n1.0\n3.286398 -5.692208 -0.000000\n3.286398 5.692208 0.000000\n0.000000 0.000000 4.970366\nTm Hg\n2 6\ndirect\n0.333333 0.666667 0.750001 Tm\n0.666667 0.333333 0.250000 Tm\n0.663863 0.831932 0.250000 Hg\n0.168069 0.831932 0.250000 Hg\n0.168069 0.336138 0.250000 Hg\n0.336138 0.168069 0.750001 Hg\n0.831932 0.168069 0.750001 Hg\n0.831932 0.663863 0.750001 Hg\n",
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{
"id": "jvasp-42359",
"created_at": "2022-09-04T14:37:13.882882Z",
"updated_at": "2022-09-04T14:37:13.882900Z",
"structure_string": "Mn6 O8 F4\n1.0\n5.412021 -0.005188 0.017894\n1.675724 5.216328 -0.009855\n2.142788 1.494121 6.587727\nMn O F\n6 8 4\ndirect\n0.500000 0.500000 0.000000 Mn\n0.858222 0.797019 0.154166 Mn\n0.500000 0.500000 0.500000 Mn\n0.855583 0.848209 0.672183 Mn\n0.144417 0.151791 0.327817 Mn\n0.141777 0.202980 0.845835 Mn\n0.852044 0.495616 0.830565 O\n0.147955 0.504384 0.169436 O\n0.804862 0.191934 0.500923 O\n0.390405 0.411324 0.795297 O\n0.939231 0.947535 0.869127 O\n0.609594 0.588676 0.204703 O\n0.195138 0.808065 0.499077 O\n0.060768 0.052464 0.130874 O\n0.747633 0.737525 0.467725 F\n0.531578 0.096261 0.182692 F\n0.252367 0.262474 0.532275 F\n0.468421 0.903738 0.817309 F\n",
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"F"
],
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"volume": 185.95917106774522,
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"formula_full": "Mn6 O8 F4",
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"formula_anonymous": "A2B3C4",
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{
"id": "jvasp-38102",
"created_at": "2022-09-04T14:38:02.450234Z",
"updated_at": "2022-09-04T14:38:02.450261Z",
"structure_string": "Rb2 Tl1 Ga1 F6\n1.0\n0.000000 4.530323 4.530323\n4.530323 -0.000000 4.530323\n4.530323 4.530323 -0.000000\nRb Tl Ga F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.749999 0.749999 0.749999 Rb\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Ga\n0.287823 0.712176 0.712176 F\n0.287823 0.712176 0.287823 F\n0.712176 0.287823 0.712176 F\n0.712176 0.712176 0.287823 F\n0.287823 0.287823 0.712176 F\n0.712176 0.287823 0.287823 F\n",
"nsites": 10,
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"elements": [
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"Ga",
"F"
],
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"density": 4.991930344019234,
"density_atomic": 0.05377525801944346,
"volume": 185.9591263399296,
"volume_molar": 11.198720344256797,
"formula_full": "Rb2 Tl1 Ga1 F6",
"formula_reduced": "Rb2TlGaF6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-37446",
"created_at": "2022-09-04T14:38:02.291540Z",
"updated_at": "2022-09-04T14:38:02.291573Z",
"structure_string": "Sm5 Mg1\n1.0\n-5.356646 3.092659 0.000000\n0.000000 -6.185324 -0.000000\n-1.785549 3.092659 5.612435\nSm Mg\n5 1\ndirect\n0.689455 0.356122 0.000000 Sm\n0.977211 0.000000 -0.000000 Sm\n0.333333 0.643877 0.000000 Sm\n0.496102 0.837231 0.511694 Sm\n0.170565 0.162768 0.488306 Sm\n0.833333 0.500000 0.500001 Mg\n",
"nsites": 6,
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"elements": [
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],
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"density": 6.930472654155669,
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"volume": 185.95451372437455,
"volume_molar": 18.664070943425592,
"formula_full": "Sm5 Mg1",
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"spacegroup": 155
},
{
"id": "jvasp-63055",
"created_at": "2022-09-04T14:36:19.820183Z",
"updated_at": "2022-09-04T14:36:19.820212Z",
"structure_string": "Nd2 As4 Rh4\n1.0\n4.316694 -0.000000 -0.000000\n0.000000 4.316694 0.000000\n-0.000000 0.000000 9.979051\nNd As Rh\n2 4 4\ndirect\n0.000000 0.500000 0.745467 Nd\n0.500000 0.000000 0.254533 Nd\n0.500000 0.500000 0.500000 As\n0.000000 0.000000 0.500000 As\n0.000000 0.500000 0.135383 As\n0.500000 0.000000 0.864617 As\n0.500000 0.500000 0.000000 Rh\n0.000000 0.000000 0.000000 Rh\n0.000000 0.500000 0.379277 Rh\n0.500000 0.000000 0.620723 Rh\n",
"nsites": 10,
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"elements": [
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"volume": 185.9481104336792,
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"formula_full": "Nd2 As4 Rh4",
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"spacegroup": 129
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{
"id": "jvasp-93163",
"created_at": "2022-09-04T14:35:53.081947Z",
"updated_at": "2022-09-04T14:35:53.081976Z",
"structure_string": "Li1 Mg6 Bi1\n1.0\n6.468075 0.021208 0.000000\n-3.215671 5.612120 0.000000\n0.000000 0.000000 5.112544\nLi Mg Bi\n1 6 1\ndirect\n0.164034 0.335966 0.250000 Li\n0.160680 0.814007 0.250000 Mg\n0.685993 0.339320 0.250000 Mg\n0.664517 0.835482 0.250000 Mg\n0.333203 0.666110 0.749999 Mg\n0.833889 0.166798 0.749999 Mg\n0.830795 0.669205 0.749999 Mg\n0.326887 0.173113 0.749999 Bi\n",
"nsites": 8,
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],
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"density_atomic": 0.04302647492732054,
"volume": 185.93203402122623,
"volume_molar": 13.996361008361664,
"formula_full": "Li1 Mg6 Bi1",
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"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"id": "jvasp-43153",
"created_at": "2022-09-04T14:36:16.550003Z",
"updated_at": "2022-09-04T14:36:16.550022Z",
"structure_string": "Li9 Co2 O8\n1.0\n6.309390 -0.031618 -0.045191\n-0.031615 6.309385 0.045193\n-0.032705 0.032709 4.671227\nLi Co O\n9 2 8\ndirect\n0.064758 0.564767 0.750000 Li\n0.242016 0.247354 0.690708 Li\n0.270949 0.222737 0.186603 Li\n0.459720 0.959728 0.750000 Li\n0.533998 0.458449 0.246035 Li\n0.722728 0.770959 0.313397 Li\n0.747347 0.742027 0.809294 Li\n0.958440 0.034006 0.253965 Li\n0.970126 0.470136 0.250000 Li\n0.751568 0.251577 0.750000 Co\n0.254533 0.754542 0.250000 Co\n0.006529 0.268047 0.965571 O\n0.240090 0.998865 0.456788 O\n0.247358 0.485458 0.431731 O\n0.500569 0.242760 0.942641 O\n0.498857 0.740100 0.043211 O\n0.742751 0.000578 0.557359 O\n0.768037 0.506538 0.534429 O\n0.985451 0.747368 0.068268 O\n",
"nsites": 19,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 2.7536870887502105,
"density_atomic": 0.1021886067160588,
"volume": 185.93070803669326,
"volume_molar": 5.893162607386474,
"formula_full": "Li9 Co2 O8",
"formula_reduced": "Li9(CoO4)2",
"formula_anonymous": "A2B8C9",
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"spacegroup": 5
},
{
"id": "jvasp-85852",
"created_at": "2022-09-04T14:35:46.207667Z",
"updated_at": "2022-09-04T14:35:46.207693Z",
"structure_string": "Ag6 O8\n1.0\n3.626062 0.040412 0.000000\n-1.540309 5.497290 0.000000\n0.000000 0.000000 9.297888\nAg O\n6 8\ndirect\n0.286403 0.548693 0.858304 Ag\n0.713596 0.951307 0.358303 Ag\n0.713596 0.451307 0.141697 Ag\n0.286403 0.048693 0.641697 Ag\n-0.000000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.042711 0.328970 0.690957 O\n0.957288 0.171030 0.190957 O\n0.957288 0.671030 0.309043 O\n0.042711 0.828970 0.809043 O\n0.478914 0.272918 0.954024 O\n0.521085 0.227081 0.454024 O\n0.478914 0.772918 0.545976 O\n0.521085 0.727081 0.045976 O\n",
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"volume": 185.91834940742982,
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"formula_full": "Ag6 O8",
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"formula_anonymous": "A3B4",
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"spacegroup": 14
},
{
"id": "jvasp-116805",
"created_at": "2022-09-04T14:38:44.904621Z",
"updated_at": "2022-09-04T14:38:44.904642Z",
"structure_string": "Yb1 Mn4 Cu3 O12\n1.0\n5.871347 -0.000000 -2.075835\n-2.935673 5.084735 -2.075835\n-0.000000 -0.000000 6.227504\nYb Mn Cu O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500001 0.500000 0.500001 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000001 0.500000 0.000001 Mn\n0.000001 0.500000 0.500000 Cu\n0.500001 0.500000 0.000001 Cu\n0.500000 0.000000 0.500000 Cu\n0.178582 0.878069 0.699487 O\n0.300515 0.821419 0.121934 O\n0.699488 0.821419 0.520907 O\n0.121933 0.300514 0.821419 O\n0.479095 0.300514 0.178582 O\n0.300514 0.178581 0.479095 O\n0.821420 0.520906 0.699488 O\n0.699487 0.178581 0.878068 O\n0.878069 0.699487 0.178583 O\n0.178582 0.479095 0.300514 O\n0.821419 0.121932 0.300514 O\n0.520906 0.699487 0.821420 O\n",
"nsites": 20,
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],
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"density_atomic": 0.10757464176048957,
"volume": 185.9174213615246,
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"formula_full": "Yb1 Mn4 Cu3 O12",
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{
"id": "jvasp-17457",
"created_at": "2022-09-04T14:38:14.093431Z",
"updated_at": "2022-09-04T14:38:14.093458Z",
"structure_string": "Ba2 Mn3 Sb2 O2\n1.0\n4.059979 0.000000 -0.834982\n-0.171724 4.056346 -0.834982\n0.189065 0.197238 11.207326\nBa Mn Sb O\n2 3 2 2\ndirect\n0.585282 0.585282 0.170563 Ba\n0.414718 0.414719 0.829438 Ba\n0.000000 0.000000 0.000000 Mn\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750001 0.500000 Mn\n0.175874 0.175874 0.351749 Sb\n0.824126 0.824127 0.648252 Sb\n0.000001 0.500001 0.000000 O\n0.500000 -0.000000 0.000000 O\n",
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"density_atomic": 0.0484112661427215,
"volume": 185.90713933130883,
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"formula_full": "Ba2 Mn3 Sb2 O2",
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"spacegroup": 139
},
{
"id": "jvasp-47021",
"created_at": "2022-09-04T14:38:07.854899Z",
"updated_at": "2022-09-04T14:38:07.854929Z",
"structure_string": "Li2 V2 Si1 Ge1 O10\n1.0\n6.396969 0.041316 0.000000\n0.041316 6.396969 0.000000\n0.000000 0.000000 4.543102\nLi V Si Ge O\n2 2 1 1 10\ndirect\n0.011056 0.511056 0.000000 Li\n0.488945 0.988944 0.000000 Li\n0.250000 0.250000 0.612969 V\n0.750001 0.750001 0.387031 V\n0.250001 0.750000 0.500000 Si\n0.750000 0.250001 0.500000 Ge\n0.040262 0.745191 0.289734 O\n0.245191 0.540262 0.710266 O\n0.250000 0.250000 0.254796 O\n0.254810 0.959738 0.710266 O\n0.459739 0.754809 0.289734 O\n0.529637 0.241872 0.735856 O\n0.741871 0.029638 0.264143 O\n0.758129 0.470363 0.264143 O\n0.750001 0.750001 0.745203 O\n0.970363 0.258129 0.735856 O\n",
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{
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"created_at": "2022-09-04T14:37:32.730891Z",
"updated_at": "2022-09-04T14:37:32.730909Z",
"structure_string": "Ca4 Si2 O8\n1.0\n5.760667 0.000000 0.000000\n-2.880333 4.587109 0.000000\n0.000000 0.000000 7.035019\nCa Si O\n4 2 8\ndirect\n0.679326 0.358650 0.335730 Ca\n0.320676 0.641350 0.835730 Ca\n-0.000008 -0.000017 0.085695 Ca\n0.000008 0.000017 0.585695 Ca\n0.649857 0.299712 0.835713 Si\n0.350145 0.700288 0.335713 Si\n0.752914 0.505826 0.025005 O\n0.247087 0.494174 0.525005 O\n0.752957 0.505912 0.646461 O\n0.309245 0.077364 0.835698 O\n0.768120 0.077364 0.835698 O\n0.247045 0.494088 0.146461 O\n0.690756 0.922636 0.335698 O\n0.231881 0.922636 0.335698 O\n",
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"volume": 185.899022423722,
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"formula_full": "Ca4 Si2 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 63
}
]
}