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{
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{
"id": "jvasp-89240",
"created_at": "2022-09-04T14:36:04.814433Z",
"updated_at": "2022-09-04T14:36:04.814453Z",
"structure_string": "Li4 Sc4 Ge4 O16\n1.0\n5.005243 -0.000000 0.000000\n-0.000000 6.015771 0.000000\n0.000000 0.000000 10.716130\nLi Sc Ge O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.995838 0.750000 0.728967 Sc\n0.495838 0.250000 0.771033 Sc\n0.004162 0.250000 0.271033 Sc\n0.504162 0.750000 0.228967 Sc\n0.949863 0.750000 0.411241 Ge\n0.449863 0.250000 0.088759 Ge\n0.050137 0.250000 0.588759 Ge\n0.550136 0.750000 0.911241 Ge\n0.783604 0.972010 0.327423 O\n0.283605 0.027990 0.172577 O\n0.783604 0.527990 0.327423 O\n0.283605 0.472010 0.172577 O\n0.216395 0.027990 0.672577 O\n0.716395 0.972010 0.827423 O\n0.704677 0.750000 0.059696 O\n0.700790 0.250000 0.594907 O\n0.295322 0.250000 0.940304 O\n0.795322 0.750000 0.559696 O\n0.299210 0.750000 0.405093 O\n0.799209 0.250000 0.094907 O\n0.716395 0.527990 0.827423 O\n0.200790 0.750000 0.905093 O\n0.204678 0.250000 0.440304 O\n0.216395 0.472010 0.672577 O\n",
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"formula_full": "Li4 Sc4 Ge4 O16",
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{
"id": "jvasp-39646",
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"structure_string": "Li2 Ce1 Al1\n1.0\n0.000108 3.382982 3.383017\n3.383033 0.000087 3.383039\n3.383004 3.382974 0.000116\nLi Ce Al\n2 1 1\ndirect\n-0.000001 -0.000000 -0.000000 Li\n0.500001 0.500001 0.499999 Li\n0.750001 0.750001 0.749997 Ce\n0.250000 0.249999 0.249999 Al\n",
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],
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"formula_full": "Li2 Ce1 Al1",
"formula_reduced": "Li2CeAl",
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"spacegroup": 225
},
{
"id": "jvasp-111099",
"created_at": "2022-09-04T14:38:37.050690Z",
"updated_at": "2022-09-04T14:38:37.050723Z",
"structure_string": "Ca1 Mg1 P2 Se6\n1.0\n5.873482 -0.116906 5.085376\n2.253175 5.425371 5.085376\n-0.178969 -0.116906 7.767033\nCa Mg P Se\n1 1 2 6\ndirect\n0.828929 0.828926 0.828929 Ca\n0.171292 0.171291 0.171292 Mg\n0.555197 0.555195 0.555197 P\n0.443591 0.443590 0.443591 P\n0.916625 0.272936 0.573782 Se\n0.573782 0.916624 0.272938 Se\n0.272938 0.573780 0.916625 Se\n0.110653 0.754797 0.372200 Se\n0.372200 0.110651 0.754798 Se\n0.754798 0.372199 0.110653 Se\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"P",
"Se"
],
"chemical_system": "Ca-Mg-P-Se",
"density": 3.8811769391606257,
"density_atomic": 0.03894911336771659,
"volume": 256.74525388012074,
"volume_molar": 15.461560583280233,
"formula_full": "Ca1 Mg1 P2 Se6",
"formula_reduced": "CaMg(PSe3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 146
},
{
"id": "jvasp-46894",
"created_at": "2022-09-04T14:38:06.995713Z",
"updated_at": "2022-09-04T14:38:06.995731Z",
"structure_string": "Li3 Co3 O1 F7\n1.0\n-0.135942 4.270167 4.270167\n4.134225 -0.000000 4.134225\n4.134225 4.134225 -0.000000\nLi Co O F\n3 3 1 7\ndirect\n0.017208 0.994265 0.994265 Li\n0.244563 0.251812 0.251812 Li\n0.106389 0.631205 0.631205 Li\n0.635732 0.603959 0.156350 Co\n0.635732 0.156350 0.603959 Co\n0.635732 0.603959 0.603959 Co\n0.873380 0.375541 0.375541 O\n0.359023 0.389752 0.389752 F\n0.359023 0.861475 0.389752 F\n0.359023 0.389752 0.861475 F\n0.867248 0.389367 0.871694 F\n0.867248 0.871694 0.389367 F\n0.867248 0.871694 0.871694 F\n0.422445 0.859186 0.859186 F\n",
"nsites": 14,
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"elements": [
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"O",
"F"
],
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"density": 3.881232156114496,
"density_atomic": 0.09440749170422998,
"volume": 148.29331599933528,
"volume_molar": 6.378880162251122,
"formula_full": "Li3 Co3 O1 F7",
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"spacegroup": 160
},
{
"id": "jvasp-94112",
"created_at": "2022-09-04T14:36:19.745946Z",
"updated_at": "2022-09-04T14:36:19.745966Z",
"structure_string": "Mg6 Ni1 Bi1\n1.0\n6.723178 -0.282922 0.000000\n-3.606606 5.680982 0.000000\n0.000000 0.000000 4.759017\nMg Ni Bi\n6 1 1\ndirect\n0.171516 0.806059 0.250000 Mg\n0.693941 0.328484 0.250000 Mg\n0.671010 0.828989 0.250000 Mg\n0.328748 0.634382 0.750001 Mg\n0.865618 0.171252 0.750001 Mg\n0.828076 0.671924 0.750001 Mg\n0.106168 0.393831 0.250000 Ni\n0.334923 0.165077 0.750001 Bi\n",
"nsites": 8,
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"elements": [
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],
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"density": 3.881267973046313,
"density_atomic": 0.04522046388747515,
"volume": 176.91105557667188,
"volume_molar": 13.317290983536264,
"formula_full": "Mg6 Ni1 Bi1",
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"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"id": "jvasp-91718",
"created_at": "2022-09-04T14:35:41.561341Z",
"updated_at": "2022-09-04T14:35:41.561369Z",
"structure_string": "Mg3 Ti1 O4\n1.0\n4.291799 -0.000000 0.000000\n0.000000 4.291799 0.000000\n-0.000000 0.000000 4.291799\nMg Ti O\n3 1 4\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 8,
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"elements": [
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],
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"density": 3.881369576551405,
"density_atomic": 0.10119798479768011,
"volume": 79.05295758600317,
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"formula_full": "Mg3 Ti1 O4",
"formula_reduced": "Mg3TiO4",
"formula_anonymous": "AB3C4",
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"spacegroup": 221
},
{
"id": "jvasp-22743",
"created_at": "2022-09-04T14:37:31.026984Z",
"updated_at": "2022-09-04T14:37:31.027011Z",
"structure_string": "Al12 Ru2\n1.0\n4.997211 0.010361 0.000000\n-0.650286 4.954731 -0.000000\n0.000000 -0.000000 9.084753\nAl Ru\n12 2\ndirect\n0.319141 0.680858 0.000000 Al\n0.680858 0.319142 0.500000 Al\n0.680858 0.319142 0.000000 Al\n0.319141 0.680858 0.500000 Al\n0.139769 0.139769 0.100021 Al\n0.860230 0.860230 0.600020 Al\n0.139769 0.139769 0.399979 Al\n0.860230 0.860230 0.899979 Al\n0.616788 0.976534 0.250000 Al\n0.383211 0.023466 0.750000 Al\n0.976533 0.616789 0.250000 Al\n0.023466 0.383211 0.750000 Al\n0.462175 0.462175 0.250000 Ru\n0.537824 0.537824 0.750000 Ru\n",
"nsites": 14,
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"elements": [
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"density": 3.881400516650439,
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"volume": 224.99820625145884,
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"formula_full": "Al12 Ru2",
"formula_reduced": "Al6Ru",
"formula_anonymous": "AB6",
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"spacegroup": 63
},
{
"id": "jvasp-46790",
"created_at": "2022-09-04T14:38:07.149167Z",
"updated_at": "2022-09-04T14:38:07.149195Z",
"structure_string": "Li4 Ti2 Cr4 O12\n1.0\n5.090984 0.003029 0.000000\n-2.555784 4.402964 -0.000000\n0.000000 0.000000 9.987324\nLi Ti Cr O\n4 2 4 12\ndirect\n0.147994 0.647993 0.750000 Li\n0.352006 0.852005 0.250000 Li\n0.647994 0.147994 0.750000 Li\n0.852005 0.352006 0.250000 Li\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.163623 0.836376 0.500000 Cr\n0.336377 0.663622 0.000000 Cr\n0.663622 0.336377 0.000000 Cr\n0.836377 0.163623 0.500000 Cr\n0.505946 0.165724 0.392588 O\n0.828949 0.828949 0.398959 O\n0.334276 0.994053 0.892588 O\n0.671051 0.671050 0.898959 O\n0.328949 0.328949 0.101041 O\n0.005946 0.665724 0.107412 O\n0.494054 0.834275 0.607412 O\n0.165724 0.505946 0.392588 O\n0.994053 0.334276 0.892588 O\n0.834275 0.494054 0.607412 O\n0.171051 0.171051 0.601041 O\n0.665724 0.005946 0.107412 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 3.8814968635770883,
"density_atomic": 0.09823736646183573,
"volume": 223.94737147749973,
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"formula_full": "Li4 Ti2 Cr4 O12",
"formula_reduced": "Li2TiCr2O6",
"formula_anonymous": "AB2C2D6",
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{
"id": "jvasp-32",
"created_at": "2022-09-04T14:36:07.067498Z",
"updated_at": "2022-09-04T14:36:07.067529Z",
"structure_string": "Al4 O6\n1.0\n4.253256 -0.001134 2.943007\n1.541859 3.963944 2.943007\n-0.001659 -0.001135 5.172182\nAl O\n4 6\ndirect\n0.647737 0.647737 0.647736 Al\n0.852264 0.852265 0.852263 Al\n0.147736 0.147737 0.147736 Al\n0.352264 0.352264 0.352263 Al\n0.443929 0.056072 0.749999 O\n0.943930 0.250002 0.556070 O\n0.056071 0.750000 0.443929 O\n0.750001 0.443930 0.056071 O\n0.250000 0.556072 0.943929 O\n0.556072 0.943929 0.250000 O\n",
"nsites": 10,
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"volume": 87.23873406683683,
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"formula_full": "Al4 O6",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
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"spacegroup": 167
},
{
"id": "jvasp-106000",
"created_at": "2022-09-04T14:35:50.794599Z",
"updated_at": "2022-09-04T14:35:50.794635Z",
"structure_string": "Si3 P3 Rh1\n1.0\n4.692116 0.003614 -1.545030\n-0.978886 4.589920 -1.605013\n-0.006214 -0.005739 5.567102\nSi P Rh\n3 3 1\ndirect\n0.586442 0.602270 0.364770 Si\n0.403424 0.409494 0.632812 Si\n0.712258 0.159180 0.158966 Si\n0.839540 0.291756 0.844478 P\n0.150928 0.708918 0.148057 P\n0.292285 0.839911 0.851753 P\n0.000725 0.002867 0.499164 Rh\n",
"nsites": 7,
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"elements": [
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],
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"density": 3.881588481498028,
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"volume": 119.8193060705931,
"volume_molar": 10.308124670323345,
"formula_full": "Si3 P3 Rh1",
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},
{
"id": "jvasp-26268",
"created_at": "2022-09-04T14:38:36.231292Z",
"updated_at": "2022-09-04T14:38:36.231319Z",
"structure_string": "Sr4 Cr4 O16\n1.0\n0.000000 6.775595 0.014123\n7.425831 0.000000 0.000000\n0.000000 -5.159387 -6.935352\nSr Cr O\n4 4 16\ndirect\n0.331708 0.342259 0.228706 Sr\n0.668291 0.842259 0.271294 Sr\n0.668291 0.657741 0.771294 Sr\n0.331708 0.157741 0.728706 Sr\n0.814478 0.334914 0.198289 Cr\n0.185521 0.834914 0.301712 Cr\n0.185521 0.665086 0.801711 Cr\n0.814477 0.165086 0.698289 Cr\n0.377912 0.659903 0.379975 O\n0.622087 0.159903 0.120025 O\n0.831425 0.101257 0.523211 O\n0.168574 0.601257 0.976789 O\n0.168574 0.898742 0.476789 O\n0.831425 0.398743 0.023212 O\n0.700917 0.003819 0.757997 O\n0.098710 0.219880 0.881360 O\n0.299081 0.996181 0.242003 O\n0.700918 0.496181 0.257997 O\n0.377912 0.840097 0.879975 O\n0.901289 0.719880 0.618640 O\n0.901289 0.780120 0.118640 O\n0.098710 0.280120 0.381360 O\n0.299081 0.503819 0.742003 O\n0.622087 0.340097 0.620025 O\n",
"nsites": 24,
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],
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"density_atomic": 0.06888492462150218,
"volume": 348.40714614803375,
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"formula_full": "Sr4 Cr4 O16",
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"formula_anonymous": "ABC4",
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"spacegroup": 14
},
{
"id": "jvasp-58433",
"created_at": "2022-09-04T14:37:58.222934Z",
"updated_at": "2022-09-04T14:37:58.222948Z",
"structure_string": "Al4 Si2 O10\n1.0\n4.717194 0.000000 0.000000\n-2.358597 4.408935 -1.749872\n0.000000 -0.024430 6.675149\nAl Si O\n4 2 10\ndirect\n0.875633 0.232393 0.272299 Al\n0.143240 0.767606 0.227701 Al\n0.856758 0.232393 0.772299 Al\n0.124365 0.767606 0.727701 Al\n0.499999 0.499999 0.500000 Si\n0.499999 0.499999 0.000000 Si\n0.312198 0.499999 0.750000 O\n0.687800 0.499999 0.250000 O\n0.907897 0.663311 0.952172 O\n0.744586 0.336688 0.547828 O\n0.092101 0.336688 0.047828 O\n0.255412 0.663311 0.452172 O\n0.536772 0.860627 0.145392 O\n0.176145 0.139372 0.354608 O\n0.463226 0.139372 0.854608 O\n0.823853 0.860627 0.645392 O\n",
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"elements": [
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"volume": 138.6267683238301,
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"formula_full": "Al4 Si2 O10",
"formula_reduced": "Al2SiO5",
"formula_anonymous": "AB2C5",
"energy_above_hull": 2.3152152125,
"spacegroup": 15
}
]
}