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{
"id": "jvasp-45767",
"created_at": "2022-09-04T14:38:04.014476Z",
"updated_at": "2022-09-04T14:38:04.014502Z",
"structure_string": "Li2 Mn2 F10\n1.0\n0.000000 3.767579 -0.006091\n6.877108 0.000000 0.000000\n0.000000 -0.010969 -6.726496\nLi Mn F\n2 2 10\ndirect\n0.018417 0.500000 0.248502 Li\n0.981585 0.000000 0.748522 Li\n0.256762 0.000000 0.248526 Mn\n0.743232 0.500000 0.748500 Mn\n0.258701 0.000000 0.980556 F\n0.258719 0.000000 0.516494 F\n0.241416 0.500000 0.748518 F\n0.259185 0.261891 0.248530 F\n0.259185 0.738109 0.248530 F\n0.740829 0.761888 0.748499 F\n0.740829 0.238112 0.748499 F\n0.758587 0.000000 0.248542 F\n0.741288 0.500000 0.016470 F\n0.741264 0.500000 0.480539 F\n",
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{
"id": "jvasp-10856",
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"structure_string": "V4 O10\n1.0\n11.528356 0.000000 0.000000\n0.000000 4.923989 -1.779782\n0.000000 0.000000 3.559563\nV O\n4 10\ndirect\n0.145302 0.904682 0.952340 V\n0.354698 0.095318 0.547659 V\n0.645302 0.095318 0.547659 V\n0.854698 0.904682 0.952340 V\n0.000000 0.037438 0.018720 O\n0.130079 0.581540 0.790770 O\n0.182384 -0.004105 0.497947 O\n0.317617 0.004103 0.002051 O\n0.369921 0.418460 0.709230 O\n0.500000 0.962562 0.481281 O\n0.630080 0.418460 0.709230 O\n0.869921 0.581540 0.790770 O\n0.682384 0.004103 0.002051 O\n0.817617 -0.004105 0.497947 O\n",
"nsites": 14,
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"elements": [
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"volume": 202.0603668275353,
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"formula_full": "V4 O10",
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"formula_anonymous": "A2B5",
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{
"id": "jvasp-46716",
"created_at": "2022-09-04T14:38:18.197426Z",
"updated_at": "2022-09-04T14:38:18.197446Z",
"structure_string": "Li1 Mn2 P2 O8\n1.0\n2.562411 1.487347 -3.914036\n-2.562411 4.182149 0.203736\n5.109736 2.687328 4.106350\nLi Mn P O\n1 2 2 8\ndirect\n0.495535 0.495535 0.000000 Li\n0.959826 0.959827 0.000000 Mn\n0.548530 0.548530 0.500000 Mn\n0.479571 0.016694 0.249494 P\n0.016694 0.479571 0.750506 P\n0.564119 0.712472 0.239207 O\n0.636999 0.152084 0.075981 O\n0.147885 0.568866 0.562933 O\n0.172696 0.044727 0.220740 O\n0.044727 0.172696 0.779260 O\n0.568866 0.147885 0.437067 O\n0.152084 0.636999 0.924020 O\n0.712472 0.564119 0.760794 O\n",
"nsites": 13,
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"elements": [
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],
"chemical_system": "Li-Mn-O-P",
"density": 2.989451930365447,
"density_atomic": 0.07629346920902949,
"volume": 170.39466332802996,
"volume_molar": 7.893389594724664,
"formula_full": "Li1 Mn2 P2 O8",
"formula_reduced": "LiMn2(PO4)2",
"formula_anonymous": "AB2C2D8",
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"spacegroup": 5
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{
"id": "jvasp-91828",
"created_at": "2022-09-04T14:36:14.064400Z",
"updated_at": "2022-09-04T14:36:14.064431Z",
"structure_string": "Mg6 Cu1 Ni1\n1.0\n5.898779 0.889508 0.000000\n-2.179053 5.553247 0.000000\n0.000000 0.000000 4.291586\nMg Cu Ni\n6 1 1\ndirect\n0.166383 0.932983 0.250000 Mg\n0.567018 0.333618 0.250000 Mg\n0.630692 0.869309 0.250000 Mg\n0.340389 0.576531 0.750001 Mg\n0.923470 0.159612 0.750001 Mg\n0.865735 0.634266 0.750001 Mg\n0.062610 0.437390 0.250000 Cu\n0.443707 0.056293 0.750001 Ni\n",
"nsites": 8,
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"volume": 148.8994167048478,
"volume_molar": 11.20866558098111,
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},
{
"id": "jvasp-30568",
"created_at": "2022-09-04T14:37:09.547452Z",
"updated_at": "2022-09-04T14:37:09.547462Z",
"structure_string": "V4 O10\n1.0\n11.529654 0.000000 0.000000\n0.000000 4.923437 -1.779659\n0.000000 0.000000 3.559316\nV O\n4 10\ndirect\n0.145278 0.904920 0.952460 V\n0.354722 0.095081 0.547541 V\n0.645278 0.095081 0.547541 V\n0.854722 0.904920 0.952460 V\n0.000000 0.037761 0.018881 O\n0.130031 0.581750 0.790876 O\n0.182364 -0.003802 0.498099 O\n0.317636 0.003800 0.001900 O\n0.369969 0.418250 0.709126 O\n0.500000 0.962239 0.481119 O\n0.630031 0.418250 0.709126 O\n0.869968 0.581750 0.790876 O\n0.682363 0.003800 0.001900 O\n0.817636 -0.003802 0.498099 O\n",
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"density": 2.9895982610012615,
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"volume": 202.04644173967193,
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"formula_full": "V4 O10",
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"formula_anonymous": "A2B5",
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"spacegroup": 63
},
{
"id": "jvasp-45827",
"created_at": "2022-09-04T14:38:01.356690Z",
"updated_at": "2022-09-04T14:38:01.356715Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n0.000000 5.037405 -0.000717\n6.357628 0.000000 0.000000\n0.000000 -0.002270 -10.743678\nLi Fe Si O\n4 4 4 16\ndirect\n0.260192 0.232441 0.837547 Li\n0.760187 0.267557 0.161894 Li\n0.760187 0.732444 0.661894 Li\n0.260192 0.767559 0.337547 Li\n0.260838 0.529074 0.084252 Fe\n0.260838 0.470926 0.584252 Fe\n0.760863 0.970918 0.915197 Fe\n0.760863 0.029082 0.415197 Fe\n0.763869 0.228771 0.673321 Si\n0.763869 0.771229 0.173321 Si\n0.263876 0.728770 0.826125 Si\n0.263876 0.271230 0.326124 Si\n0.589211 0.242664 0.325064 O\n0.650228 0.201429 0.816601 O\n0.129563 0.056930 0.386704 O\n0.692493 0.018894 0.587698 O\n0.692493 0.981107 0.087698 O\n0.129563 0.943070 0.886704 O\n0.650228 0.798571 0.316600 O\n0.192497 0.481109 0.411745 O\n0.089205 0.742655 0.174384 O\n0.150207 0.701443 0.682840 O\n0.629550 0.556922 0.112743 O\n0.192497 0.518891 0.911746 O\n0.089205 0.257345 0.674384 O\n0.629550 0.443079 0.612743 O\n0.589211 0.757336 0.825064 O\n0.150207 0.298557 0.182840 O\n",
"nsites": 28,
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"elements": [
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"O"
],
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"density": 2.989639927895457,
"density_atomic": 0.0813772581593562,
"volume": 344.07647337010644,
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"formula_full": "Li4 Fe4 Si4 O16",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 33
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{
"id": "jvasp-39397",
"created_at": "2022-09-04T14:37:51.275555Z",
"updated_at": "2022-09-04T14:37:51.275585Z",
"structure_string": "K1 Sc1 O3\n1.0\n4.185846 -0.000000 -0.000000\n0.000000 4.185846 -0.000000\n0.000000 -0.000000 4.185846\nK Sc O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Sc\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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],
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"volume": 73.34149171446987,
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"formula_full": "K1 Sc1 O3",
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"formula_anonymous": "ABC3",
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"spacegroup": 221
},
{
"id": "jvasp-48152",
"created_at": "2022-09-04T14:37:05.168331Z",
"updated_at": "2022-09-04T14:37:05.168358Z",
"structure_string": "Li4 Co2 Si4 O12\n1.0\n-5.113383 -0.022051 -0.003198\n-0.028089 -5.113398 -0.001269\n2.564758 2.565244 9.559623\nLi Co Si O\n4 2 4 12\ndirect\n0.361868 0.930747 0.831648 Li\n0.780037 0.848896 0.667927 Li\n0.150254 0.219105 0.331657 Li\n0.068388 0.637253 0.167934 Li\n0.210909 0.788239 0.499787 Co\n0.960882 0.038245 -0.000212 Co\n0.022210 0.446877 0.836898 Si\n0.435111 0.359772 0.662693 Si\n0.639386 0.564018 0.336890 Si\n0.552269 0.976919 0.162682 Si\n0.730320 0.250565 0.277289 O\n0.702812 0.723061 0.222279 O\n0.317765 0.561675 0.332353 O\n0.838553 0.696568 0.490105 O\n0.302520 0.160603 0.509484 O\n0.042835 0.400920 0.990110 O\n0.276102 0.296361 0.777323 O\n0.748577 0.268822 0.722272 O\n0.020004 0.763956 0.832353 O\n0.235189 0.979120 0.167226 O\n0.437456 0.681392 0.667227 O\n0.598208 0.956254 0.009464 O\n",
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"density_atomic": 0.0880390942254288,
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"formula_full": "Li4 Co2 Si4 O12",
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{
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"created_at": "2022-09-04T14:35:54.484790Z",
"updated_at": "2022-09-04T14:35:54.484827Z",
"structure_string": "Li2 Fe2 F8\n1.0\n-3.883309 -0.001926 0.000706\n1.937138 6.100513 0.036695\n-0.000428 -1.859787 -6.518170\nLi Fe F\n2 2 8\ndirect\n0.904633 0.814507 0.810557 Li\n0.088311 0.181348 0.191680 Li\n0.802910 0.610872 0.235645 Fe\n0.190063 0.384988 0.766596 Fe\n0.926374 0.857990 0.121702 F\n0.867676 0.740537 0.511693 F\n0.278414 0.561861 0.165942 F\n0.348551 0.702241 0.795789 F\n0.644403 0.293616 0.206442 F\n0.714544 0.433994 0.836277 F\n0.125306 0.255318 0.490545 F\n0.066573 0.137867 0.880532 F\n",
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{
"id": "jvasp-48267",
"created_at": "2022-09-04T14:35:51.782785Z",
"updated_at": "2022-09-04T14:35:51.782800Z",
"structure_string": "Li5 Co2 O6\n1.0\n-5.399323 0.039683 0.001654\n0.052828 5.320164 0.050378\n0.012734 -2.617328 -4.829100\nLi Co O\n5 2 6\ndirect\n0.833746 0.658267 0.204438 Li\n0.863434 -0.001823 0.836448 Li\n0.408248 0.269837 0.890406 Li\n0.183892 -0.001945 0.204676 Li\n0.086663 0.519144 0.811384 Li\n0.675364 0.300390 0.499119 Co\n0.346459 0.656478 0.495224 Co\n0.814204 0.021303 0.200540 O\n0.767647 0.342773 0.832611 O\n0.701103 0.668301 0.519951 O\n0.319933 0.305592 0.524192 O\n0.223873 0.608476 0.171074 O\n0.219766 0.918173 0.818348 O\n",
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{
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"created_at": "2022-09-04T14:36:04.357632Z",
"updated_at": "2022-09-04T14:36:04.357660Z",
"structure_string": "K1 Ti1 O3\n1.0\n3.730062 -0.000107 0.000027\n-0.000107 3.730124 0.000022\n0.000037 0.000031 5.385744\nK Ti O\n1 1 3\ndirect\n-0.000001 0.000000 0.006634 K\n0.500003 0.499996 0.498431 Ti\n-0.000008 0.499999 0.607639 O\n0.500005 -0.000003 0.607640 O\n0.500001 0.500004 0.177054 O\n",
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"spacegroup": 99
},
{
"id": "jvasp-59219",
"created_at": "2022-09-04T14:38:35.046865Z",
"updated_at": "2022-09-04T14:38:35.046890Z",
"structure_string": "Li2 V2 P4 O14\n1.0\n5.036518 0.018376 0.019147\n0.306683 6.715258 0.008112\n0.399104 2.978088 7.617257\nLi V P O\n2 2 4 14\ndirect\n0.280323 0.819514 -0.003796 Li\n0.790361 0.184794 0.435432 Li\n0.240135 0.219068 0.727376 V\n0.758881 0.796679 0.273071 V\n0.233661 0.115195 0.172892 P\n0.285960 0.459265 0.305300 P\n0.715182 0.541445 0.691211 P\n0.766484 0.890237 0.829129 P\n0.825095 0.707025 0.520320 O\n0.700253 0.657474 0.832283 O\n0.945625 0.073520 0.246468 O\n0.592095 0.055958 0.691674 O\n0.576667 0.496981 0.327442 O\n0.430718 0.479908 0.681681 O\n0.151660 0.297224 0.469387 O\n0.268745 0.113798 0.988242 O\n0.290588 0.356636 0.154201 O\n0.901209 0.348297 0.768039 O\n0.120159 0.666134 0.222044 O\n0.435292 0.966510 0.296811 O\n0.064083 0.926213 0.786381 O\n0.683613 0.862153 0.018315 O\n",
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}
]
}