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{
"id": "jvasp-85501",
"created_at": "2022-09-04T14:35:55.249260Z",
"updated_at": "2022-09-04T14:35:55.249287Z",
"structure_string": "Mo2 H4 O8\n1.0\n7.940088 -0.036492 0.862087\n-3.010875 5.135868 -1.716958\n0.327279 0.093862 3.730382\nMo H O\n2 4 8\ndirect\n0.800882 0.918067 0.766214 Mo\n0.236160 0.126152 0.152516 Mo\n0.069673 0.657178 0.227772 H\n0.832061 0.447956 0.702855 H\n0.726432 0.422239 0.359005 H\n0.221424 0.529596 0.634686 H\n0.554152 0.741189 0.784286 O\n0.483428 0.258532 0.108302 O\n0.152308 0.080791 0.697134 O\n0.870922 0.905661 0.222030 O\n0.845036 0.233941 0.875819 O\n0.173760 0.774071 0.075968 O\n0.825286 0.548924 0.546396 O\n0.210381 0.422112 0.375488 O\n",
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{
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"structure_string": "Li4 Ti1 Mn3 P4 O16\n1.0\n0.000000 4.727147 -0.002155\n6.104367 0.000000 0.000000\n0.000000 -0.018212 -10.487832\nLi Ti Mn P O\n4 1 3 4 16\ndirect\n-0.000820 0.252269 0.996785 Li\n-0.000820 0.747732 0.996785 Li\n0.499458 0.748855 0.502437 Li\n0.499458 0.251145 0.502437 Li\n0.026575 0.000000 0.279065 Ti\n0.971645 0.500000 0.718678 Mn\n0.527549 0.500000 0.218813 Mn\n0.472042 0.000000 0.780983 Mn\n0.080918 0.500000 0.409124 P\n0.414060 0.500000 0.909248 P\n0.590580 0.000000 0.092528 P\n0.913566 0.000000 0.590222 P\n0.210857 0.702936 0.337744 O\n0.238135 0.000000 0.591794 O\n0.266594 0.000000 0.095482 O\n0.281052 0.297426 0.839703 O\n0.281052 0.702574 0.839703 O\n0.288570 0.500000 0.046313 O\n0.714603 0.000000 0.955864 O\n0.780438 0.202406 0.659600 O\n0.728302 0.200836 0.163352 O\n0.738714 0.500000 0.907383 O\n0.756691 0.500000 0.408031 O\n0.780438 0.797595 0.659600 O\n0.210857 0.297065 0.337744 O\n0.787821 0.000000 0.452801 O\n0.728302 0.799165 0.163352 O\n0.213374 0.500000 0.544429 O\n",
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"formula_full": "Li4 Ti1 Mn3 P4 O16",
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{
"id": "jvasp-30558",
"created_at": "2022-09-04T14:37:08.259979Z",
"updated_at": "2022-09-04T14:37:08.259996Z",
"structure_string": "Cr1 O2\n1.0\n5.124951 -0.400576 -0.237253\n4.590388 2.313855 -0.237253\n4.590388 0.904004 2.143127\nCr O\n1 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.595295 0.595294 0.595298 O\n0.404704 0.404703 0.404706 O\n",
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"volume": 32.425716985885636,
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"spacegroup": 166
},
{
"id": "jvasp-48941",
"created_at": "2022-09-04T14:36:11.435491Z",
"updated_at": "2022-09-04T14:36:11.435522Z",
"structure_string": "Li4 V4 F12\n1.0\n5.272302 0.000000 0.000000\n-0.000000 5.322499 0.000000\n0.000000 0.000000 7.703656\nLi V F\n4 4 12\ndirect\n0.017658 0.020951 0.250000 Li\n0.517658 0.479049 0.750000 Li\n0.482342 0.520951 0.250000 Li\n0.982342 0.979049 0.750000 Li\n0.500000 0.000000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.840180 0.837532 0.075679 F\n0.340180 0.662468 0.575679 F\n0.340180 0.662468 0.924322 F\n0.865773 0.606998 0.750000 F\n0.134227 0.393002 0.250000 F\n0.159820 0.162468 0.575679 F\n0.659820 0.337532 0.075679 F\n0.159820 0.162468 0.924322 F\n0.840180 0.837532 0.424322 F\n0.634227 0.106998 0.750000 F\n0.659820 0.337532 0.424322 F\n0.365773 0.893002 0.250000 F\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.09251608505981149,
"volume": 216.17862436645515,
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"formula_full": "Li4 V4 F12",
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{
"id": "jvasp-91261",
"created_at": "2022-09-04T14:35:49.776405Z",
"updated_at": "2022-09-04T14:35:49.776425Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n4.743638 0.000000 0.000000\n-0.000000 6.109250 0.000000\n0.000000 0.000000 10.444246\nLi Mn P O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.499999 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.499999 0.500000 0.500000 Li\n0.469965 0.750001 0.218985 Mn\n0.030034 0.750001 0.718986 Mn\n0.969966 0.250000 0.281014 Mn\n0.530035 0.250000 0.781015 Mn\n0.088449 0.250000 0.590923 P\n0.411550 0.250000 0.090924 P\n0.911551 0.750001 0.409077 P\n0.588450 0.750001 0.909076 P\n0.278363 0.047817 0.160972 O\n0.734905 0.250000 0.093836 O\n0.221638 0.452181 0.660972 O\n0.786254 0.750001 0.546623 O\n0.213746 0.250000 0.453378 O\n0.286255 0.250000 0.953378 O\n0.713746 0.750001 0.046623 O\n0.234903 0.750001 0.406165 O\n0.721637 0.952182 0.839028 O\n0.721637 0.547818 0.839028 O\n0.265096 0.750001 0.906164 O\n0.221638 0.047817 0.660972 O\n0.278363 0.452181 0.160972 O\n0.778362 0.547818 0.339028 O\n0.778362 0.952182 0.339028 O\n0.765097 0.250000 0.593837 O\n",
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"density": 3.442058200189352,
"density_atomic": 0.09250847079390186,
"volume": 302.67498489279706,
"volume_molar": 6.5098262984117765,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 62
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{
"id": "jvasp-75008",
"created_at": "2022-09-04T14:36:02.953870Z",
"updated_at": "2022-09-04T14:36:02.953897Z",
"structure_string": "Be2 Cu1 P1\n1.0\n-1.696119 1.696119 3.757739\n1.696119 -1.696119 3.757739\n1.696119 1.696119 -3.757739\nBe Cu P\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.250000 0.750000 0.500000 Be\n0.500000 0.500000 0.000000 Cu\n0.750000 0.250000 0.500000 P\n",
"nsites": 4,
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],
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"formula_full": "Be2 Cu1 P1",
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},
{
"id": "jvasp-12631",
"created_at": "2022-09-04T14:36:38.397225Z",
"updated_at": "2022-09-04T14:36:38.397246Z",
"structure_string": "Cd2 Fe4 O8\n1.0\n5.180380 -0.000000 2.990894\n1.726793 4.884109 2.990894\n-0.000000 -0.000000 5.981787\nCd Fe O\n2 4 8\ndirect\n0.125000 0.125000 0.125000 Cd\n0.874999 0.875000 0.874999 Cd\n0.500000 0.000000 0.500000 Fe\n-0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 -0.000001 Fe\n0.500000 0.500000 0.500000 Fe\n0.728966 0.728967 0.728966 O\n0.271033 0.271034 0.686898 O\n0.271033 0.686898 0.271033 O\n0.686898 0.271034 0.271033 O\n0.728966 0.313102 0.728966 O\n0.313101 0.728967 0.728966 O\n0.271033 0.271034 0.271033 O\n0.728966 0.728967 0.313101 O\n",
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"formula_anonymous": "AB2C4",
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},
{
"id": "jvasp-19074",
"created_at": "2022-09-04T14:37:04.816604Z",
"updated_at": "2022-09-04T14:37:04.816636Z",
"structure_string": "Li10 Re2 N8\n1.0\n4.869301 0.000000 0.000000\n0.000000 6.620497 0.000000\n0.000000 0.000000 6.707282\nLi Re N\n10 2 8\ndirect\n0.299753 0.000000 0.000000 Li\n0.245149 0.762440 0.698239 Li\n0.754851 0.262440 0.801760 Li\n0.754851 0.737560 0.198239 Li\n0.754851 0.737560 0.801760 Li\n0.245149 0.237560 0.301760 Li\n0.245149 0.237560 0.698239 Li\n0.245149 0.762440 0.301760 Li\n0.700247 0.500000 0.500000 Li\n0.754851 0.262440 0.198239 Li\n0.277030 0.500000 0.000000 Re\n0.722969 0.000000 0.500000 Re\n0.929994 0.768288 0.500000 N\n0.070006 0.731713 0.000000 N\n0.516966 0.000000 0.730423 N\n0.483034 0.500000 0.230423 N\n0.483034 0.500000 0.769577 N\n0.070006 0.268288 0.000000 N\n0.929994 0.231713 0.500000 N\n0.516966 0.000000 0.269577 N\n",
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"density_atomic": 0.09249669489855163,
"volume": 216.22394207636896,
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"formula_full": "Li10 Re2 N8",
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"spacegroup": 59
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{
"id": "jvasp-95585",
"created_at": "2022-09-04T14:36:09.882986Z",
"updated_at": "2022-09-04T14:36:09.883012Z",
"structure_string": "Li4 Ti4 P4 O20\n1.0\n6.429033 -0.000000 0.000000\n-0.000000 7.257740 0.000000\n0.000000 0.000000 7.414474\nLi Ti P O\n4 4 4 20\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.250000 0.721344 0.164216 Ti\n0.750000 0.278656 0.835783 Ti\n0.250000 0.778656 0.664216 Ti\n0.750000 0.221344 0.335784 Ti\n0.250000 0.130533 0.374007 P\n0.750000 0.869467 0.625992 P\n0.750000 0.630533 0.125992 P\n0.250000 0.369467 0.874007 P\n0.056285 0.255771 0.372353 O\n0.943714 0.744229 0.627646 O\n0.556285 0.755771 0.127646 O\n0.250000 0.015038 0.549126 O\n0.750000 0.984962 0.450873 O\n0.750000 0.515038 0.950873 O\n0.250000 0.484962 0.049127 O\n0.750000 0.503517 0.294513 O\n0.250000 0.496483 0.705487 O\n0.250000 0.003517 0.205487 O\n0.750000 -0.003517 0.794513 O\n0.056285 0.244229 0.872353 O\n0.250000 0.654532 0.389420 O\n0.250000 0.845468 0.889419 O\n0.750000 0.154532 0.110580 O\n0.443714 0.244229 0.872353 O\n0.943714 0.755771 0.127646 O\n0.556285 0.744229 0.627646 O\n0.443714 0.255771 0.372353 O\n0.750000 0.345468 0.610580 O\n",
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"formula_full": "Li4 Ti4 P4 O20",
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{
"id": "jvasp-36356",
"created_at": "2022-09-04T14:37:17.385144Z",
"updated_at": "2022-09-04T14:37:17.385169Z",
"structure_string": "Pd1 N1\n1.0\n2.211246 2.211246 -0.000000\n2.211246 -0.000000 -2.211246\n-0.000000 2.211246 -2.211246\nPd N\n1 1\ndirect\n0.000000 0.000000 0.000000 Pd\n0.500001 0.500001 0.500001 N\n",
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},
{
"id": "jvasp-47042",
"created_at": "2022-09-04T14:38:05.235780Z",
"updated_at": "2022-09-04T14:38:05.235789Z",
"structure_string": "Li4 Ni6 O2 F12\n1.0\n5.936987 -0.012280 -0.015637\n1.226637 6.397921 -0.008743\n2.758430 2.635522 6.819575\nLi Ni O F\n4 6 2 12\ndirect\n0.316242 0.855821 0.468467 Li\n0.126164 0.301043 0.069490 Li\n0.873837 0.698957 0.930510 Li\n0.683759 0.144179 0.531532 Li\n0.781474 0.569613 0.655451 Ni\n0.925483 0.837172 0.220107 Ni\n0.352382 0.726055 0.931193 Ni\n0.647620 0.273945 0.068806 Ni\n0.074519 0.162828 0.779892 Ni\n0.218528 0.430386 0.344548 Ni\n0.068615 0.584993 0.136261 O\n0.931386 0.415006 0.863738 O\n0.539663 0.562959 0.133972 F\n0.095640 0.705700 0.436821 F\n0.460338 0.437041 0.866028 F\n0.626712 0.719543 0.438502 F\n0.771672 0.986783 0.000596 F\n0.173145 0.863522 0.727654 F\n0.323319 0.153458 0.269960 F\n0.676682 0.846542 0.730039 F\n0.826856 0.136478 0.272346 F\n0.228329 0.013217 0.999404 F\n0.373290 0.280457 0.561497 F\n0.904361 0.294300 0.563179 F\n",
"nsites": 24,
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],
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"density": 4.094702615566464,
"density_atomic": 0.09248465038524,
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"formula_full": "Li4 Ni6 O2 F12",
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},
{
"id": "jvasp-41191",
"created_at": "2022-09-04T14:37:41.990841Z",
"updated_at": "2022-09-04T14:37:41.990859Z",
"structure_string": "Mn1 Be2 Pt1\n1.0\n0.000000 2.786052 2.786052\n2.786052 -0.000000 2.786052\n2.786052 2.786052 0.000000\nMn Be Pt\n1 2 1\ndirect\n0.250000 0.250000 0.250000 Mn\n0.499999 0.499999 0.499999 Be\n0.000000 0.000000 0.000000 Be\n0.750001 0.750001 0.750001 Pt\n",
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}
]
}