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{
"id": "jvasp-12709",
"created_at": "2022-09-04T14:38:09.932204Z",
"updated_at": "2022-09-04T14:38:09.932214Z",
"structure_string": "Ni4 O8\n1.0\n4.863416 -0.000000 2.807895\n1.621138 4.585274 2.807895\n0.000000 0.000000 5.615790\nNi O\n4 8\ndirect\n0.500000 0.500002 0.500000 Ni\n0.500001 0.000000 0.499998 Ni\n0.000001 0.500002 0.499999 Ni\n0.500000 0.500002 0.999998 Ni\n0.736371 0.736371 0.290887 O\n0.736371 0.736371 0.736370 O\n0.263630 0.263630 0.709110 O\n0.263631 0.709110 0.263628 O\n0.263630 0.263630 0.263629 O\n0.709111 0.263630 0.263629 O\n0.290891 0.736371 0.736370 O\n0.736373 0.290887 0.736370 O\n",
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{
"id": "jvasp-52566",
"created_at": "2022-09-04T14:35:44.555589Z",
"updated_at": "2022-09-04T14:35:44.555608Z",
"structure_string": "Ti2 Ga4 O10\n1.0\n5.018960 -0.007570 0.008081\n-2.501893 5.049460 0.025251\n-0.014444 -2.443467 6.579067\nTi Ga O\n2 4 10\ndirect\n0.997716 0.997812 0.498379 Ti\n0.997689 0.997796 0.998377 Ti\n0.635540 0.274118 0.727100 Ga\n0.636185 0.274121 0.227098 Ga\n0.359162 0.721388 0.769789 Ga\n0.359818 0.721378 0.269786 Ga\n0.417369 0.171040 0.949314 O\n0.751292 0.171057 0.449318 O\n0.337095 0.365577 0.646101 O\n0.969264 0.629987 0.850787 O\n0.026086 0.365564 0.146107 O\n0.658337 0.629993 0.350790 O\n0.244258 0.824625 0.547619 O\n0.800094 -0.002195 0.748453 O\n0.577982 0.824605 0.047617 O\n0.195326 0.997788 0.248453 O\n",
"nsites": 16,
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"Ga",
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"density_atomic": 0.09582639875814995,
"volume": 166.96860371828606,
"volume_molar": 6.284427713076114,
"formula_full": "Ti2 Ga4 O10",
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"formula_anonymous": "AB2C5",
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"spacegroup": 15
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{
"id": "jvasp-116639",
"created_at": "2022-09-04T14:38:32.576111Z",
"updated_at": "2022-09-04T14:38:32.576138Z",
"structure_string": "Ti2 Fe4 O8\n1.0\n2.940350 -0.012933 0.009898\n-1.447515 4.805822 -0.005719\n-0.034932 0.001913 10.352539\nTi Fe O\n2 4 8\ndirect\n0.867098 0.733300 0.573129 Ti\n0.132891 0.266711 0.073131 Ti\n0.589720 0.180268 0.802450 Fe\n0.868642 0.738379 0.914177 Fe\n0.410257 0.819710 0.302438 Fe\n0.131408 0.261634 0.414175 Fe\n0.217653 0.436450 0.882767 O\n0.782363 0.563544 0.382764 O\n0.754770 0.510893 0.103506 O\n0.245220 0.489105 0.603505 O\n0.494828 0.988657 0.492624 O\n0.505171 0.011336 0.992637 O\n0.035113 0.070013 0.231354 O\n0.964876 0.929996 0.731347 O\n",
"nsites": 14,
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"elements": [
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"chemical_system": "Fe-O-Ti",
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"density_atomic": 0.09582641613995645,
"volume": 146.09750175309398,
"volume_molar": 6.284426573153419,
"formula_full": "Ti2 Fe4 O8",
"formula_reduced": "Ti(FeO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 3.036136190476189,
"spacegroup": 36
},
{
"id": "jvasp-10746",
"created_at": "2022-09-04T14:38:28.745195Z",
"updated_at": "2022-09-04T14:38:28.745230Z",
"structure_string": "Ni4 O8\n1.0\n4.865491 0.007352 2.804003\n1.613428 4.585586 2.811702\n0.004362 -0.006141 5.615705\nNi O\n4 8\ndirect\n0.500001 0.500000 0.499999 Ni\n-0.000000 0.500002 0.499999 Ni\n0.500000 0.500001 -0.000001 Ni\n0.499999 -0.000000 0.500001 Ni\n0.290878 0.736372 0.736378 O\n0.736371 0.736379 0.736370 O\n0.736371 0.290880 0.736371 O\n0.736378 0.736371 0.290879 O\n0.263628 0.263623 0.263628 O\n0.709121 0.263627 0.263622 O\n0.263621 0.263628 0.709122 O\n0.263628 0.709121 0.263630 O\n",
"nsites": 12,
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"elements": [
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"chemical_system": "Ni-O",
"density": 4.810424214073978,
"density_atomic": 0.09582649359860151,
"volume": 125.22632885082552,
"volume_molar": 6.284421493314336,
"formula_full": "Ni4 O8",
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},
{
"id": "jvasp-36416",
"created_at": "2022-09-04T14:37:27.296295Z",
"updated_at": "2022-09-04T14:37:27.296327Z",
"structure_string": "Ta1 N1\n1.0\n2.753257 0.000000 0.000000\n-0.000000 2.753257 0.000000\n0.000000 0.000000 2.753257\nTa N\n1 1\ndirect\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 N\n",
"nsites": 2,
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"elements": [
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},
{
"id": "jvasp-30463",
"created_at": "2022-09-04T14:38:08.047219Z",
"updated_at": "2022-09-04T14:38:08.047236Z",
"structure_string": "Zn2 H2\n1.0\n1.350529 -2.339184 0.000000\n1.350529 2.339184 0.000000\n0.000000 0.000000 6.606448\nZn H\n2 2\ndirect\n0.000000 0.000000 0.322573 Zn\n0.333337 0.666668 0.822572 Zn\n0.333337 0.666668 0.552428 H\n0.000000 0.000000 0.052426 H\n",
"nsites": 4,
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"H"
],
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"volume": 41.74133314967742,
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"spacegroup": 186
},
{
"id": "jvasp-48958",
"created_at": "2022-09-04T14:35:55.337191Z",
"updated_at": "2022-09-04T14:35:55.337210Z",
"structure_string": "Li4 Mn1 F8\n1.0\n5.867541 0.163080 0.230630\n-2.792538 4.836819 0.000000\n3.075001 -1.449193 4.790826\nLi Mn F\n4 1 8\ndirect\n-0.000000 0.500001 0.500000 Li\n0.500000 0.500000 0.000000 Li\n-0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.250000 0.750000 0.250000 F\n0.215701 0.215701 0.215701 F\n0.229094 0.770907 0.770906 F\n0.229094 0.229095 0.770906 F\n0.770905 0.770906 0.229095 F\n0.770906 0.229095 0.229095 F\n0.784299 0.784300 0.784300 F\n0.750000 0.250001 0.750001 F\n",
"nsites": 13,
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"elements": [
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"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.8729204015643215,
"density_atomic": 0.09583510279748367,
"volume": 135.64966928111167,
"volume_molar": 6.283856941986943,
"formula_full": "Li4 Mn1 F8",
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"formula_anonymous": "AB4C8",
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"spacegroup": 139
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{
"id": "jvasp-112856",
"created_at": "2022-09-04T14:38:44.692798Z",
"updated_at": "2022-09-04T14:38:44.692825Z",
"structure_string": "Na1 Li1 Fe2 Si4 O12\n1.0\n6.275517 0.023679 1.542067\n0.293293 6.268705 1.542067\n-0.018976 -0.018177 5.296918\nNa Li Fe Si O\n1 1 2 4 12\ndirect\n0.295626 0.704372 0.500001 Na\n0.744260 0.255740 0.000001 Li\n0.907575 0.092425 0.500001 Fe\n0.097856 0.902143 0.000001 Fe\n0.793741 0.612058 0.499929 Si\n0.616391 0.800306 0.989500 Si\n0.387941 0.206259 0.500073 Si\n0.199693 0.383608 0.010503 Si\n0.092593 0.620993 0.942966 O\n0.348147 0.372070 0.225478 O\n0.630511 0.109871 0.420720 O\n0.359104 0.345885 0.729684 O\n0.627929 0.651852 0.774524 O\n0.800151 0.978448 0.878880 O\n0.654115 0.640895 0.270318 O\n0.890129 0.369489 0.579282 O\n0.192568 0.038875 0.596900 O\n0.961125 0.807431 0.403102 O\n0.379006 0.907406 0.057036 O\n0.021551 0.199848 0.121122 O\n",
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"elements": [
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],
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"volume": 208.6910292505635,
"volume_molar": 6.2838337674808535,
"formula_full": "Na1 Li1 Fe2 Si4 O12",
"formula_reduced": "NaLiFe2(SiO3)4",
"formula_anonymous": "ABC2D4E12",
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"spacegroup": 5
},
{
"id": "jvasp-119747",
"created_at": "2022-09-04T14:38:37.024117Z",
"updated_at": "2022-09-04T14:38:37.024151Z",
"structure_string": "Li4 V4 Ni4 O16\n1.0\n4.839407 0.000004 -0.000124\n-0.000005 5.940874 -0.000000\n0.000262 -0.000000 10.161987\nLi V Ni O\n4 4 4 16\ndirect\n1.000000 -0.000001 0.000001 Li\n0.500000 -0.000000 0.500000 Li\n1.000001 0.500000 0.000001 Li\n0.500001 0.500000 0.500001 Li\n0.428804 0.249999 0.094690 V\n0.071198 0.250000 0.594691 V\n0.928803 0.749999 0.405311 V\n0.571197 0.749999 0.905310 V\n0.003664 0.750000 0.734040 Ni\n0.996339 0.249999 0.265961 Ni\n0.496337 0.749999 0.234040 Ni\n0.503664 0.250000 0.765961 Ni\n0.772248 0.515047 0.331304 O\n0.727754 0.515047 0.831304 O\n0.227753 0.484951 0.668697 O\n0.272247 0.484950 0.168697 O\n0.227753 0.015048 0.668697 O\n0.272247 0.015048 0.168697 O\n0.213829 0.749999 0.905321 O\n0.293950 0.250000 0.937174 O\n0.713830 0.249999 0.594681 O\n0.786170 0.249999 0.094680 O\n0.706051 0.749999 0.062828 O\n0.793951 0.749999 0.562828 O\n0.772248 0.984951 0.331304 O\n0.206051 0.250000 0.437173 O\n0.286172 0.749999 0.405320 O\n0.727754 0.984951 0.831304 O\n",
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],
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"density": 4.105272401126392,
"density_atomic": 0.09583781555094698,
"volume": 292.16024842631475,
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"formula_full": "Li4 V4 Ni4 O16",
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"formula_anonymous": "ABCD4",
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"spacegroup": 62
},
{
"id": "jvasp-48148",
"created_at": "2022-09-04T14:36:45.230495Z",
"updated_at": "2022-09-04T14:36:45.230524Z",
"structure_string": "Li4 Co4 Si4 O14\n1.0\n5.024869 0.000000 0.000000\n-2.512435 4.108665 0.000000\n0.000000 -0.000000 13.139484\nLi Co Si O\n4 4 4 14\ndirect\n0.343832 0.597091 0.583099 Li\n0.343832 0.597091 0.916901 Li\n0.746742 0.402907 0.083099 Li\n0.746742 0.402907 0.416901 Li\n0.025345 -0.000000 0.000000 Co\n0.025345 -0.000000 0.500000 Co\n0.003333 -0.004734 0.250000 Co\n0.008068 0.004734 0.750000 Co\n0.700124 0.304506 0.863154 Si\n0.700124 0.304506 0.636846 Si\n0.395616 0.695493 0.136846 Si\n0.395616 0.695493 0.363154 Si\n0.337549 0.210905 0.862952 O\n0.748473 0.024184 0.128927 O\n0.748473 0.024184 0.371073 O\n0.860919 0.487211 0.750000 O\n0.337549 0.210905 0.637047 O\n0.371910 0.441347 0.448684 O\n0.126642 0.789094 0.137047 O\n0.724287 0.975815 0.628927 O\n0.724287 0.975815 0.871073 O\n0.373708 0.512788 0.250000 O\n0.126642 0.789094 0.362953 O\n0.930563 0.558652 0.551316 O\n0.371910 0.441347 0.051316 O\n0.930563 0.558652 0.948683 O\n",
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],
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"volume": 271.2712614633397,
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"formula_full": "Li4 Co4 Si4 O14",
"formula_reduced": "Li2Co2Si2O7",
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{
"id": "jvasp-49787",
"created_at": "2022-09-04T14:35:50.294673Z",
"updated_at": "2022-09-04T14:35:50.294693Z",
"structure_string": "Na1 Ti2 O3\n1.0\n1.527011 -2.644862 -0.000000\n1.527011 2.644862 0.000000\n-0.000000 0.000000 7.749526\nNa Ti O\n1 2 3\ndirect\n0.000000 0.000000 0.500000 Na\n0.666666 0.333333 0.149019 Ti\n0.333333 0.666666 0.850982 Ti\n0.666666 0.333333 0.704790 O\n0.000000 0.000000 0.000000 O\n0.333333 0.666666 0.295211 O\n",
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],
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"formula_full": "Na1 Ti2 O3",
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},
{
"id": "jvasp-100440",
"created_at": "2022-09-04T14:36:57.334187Z",
"updated_at": "2022-09-04T14:36:57.334213Z",
"structure_string": "Li1 O8\n1.0\n4.359041 0.016326 2.394594\n1.989566 4.347523 1.408650\n0.041820 -0.027129 4.984089\nLi O\n1 8\ndirect\n0.492841 0.805072 0.805072 Li\n0.837388 0.338713 0.816328 O\n0.155311 0.230367 0.687269 O\n0.155312 0.687269 0.230366 O\n0.837388 0.816329 0.338712 O\n0.833879 0.268330 0.268329 O\n0.158655 0.736194 0.736194 O\n0.148004 0.156505 0.156505 O\n0.839559 0.865957 0.865956 O\n",
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"volume": 93.89466002395366,
"volume_molar": 6.2827428808510435,
"formula_full": "Li1 O8",
"formula_reduced": "LiO8",
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"spacegroup": 8
}
]
}