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{
"id": "jvasp-40683",
"created_at": "2022-09-04T14:38:06.108048Z",
"updated_at": "2022-09-04T14:38:06.108080Z",
"structure_string": "Li3 Mn3 P3 O12\n1.0\n2.628424 -4.552564 -0.000000\n2.628424 4.552564 0.000000\n-0.000000 -0.000000 13.220785\nLi Mn P O\n3 3 3 12\ndirect\n0.000000 0.000000 0.833333 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.166667 Li\n0.499999 0.499999 0.333333 Mn\n-0.000000 0.499999 0.666667 Mn\n0.499999 -0.000000 0.000000 Mn\n0.499999 0.499999 0.833333 P\n-0.000000 0.499999 0.166667 P\n0.499999 -0.000000 0.500000 P\n0.181049 0.403533 0.232257 O\n0.222484 0.403533 0.767743 O\n0.181049 0.777515 0.101076 O\n0.222484 0.818950 0.565590 O\n0.818950 0.222484 0.101076 O\n0.403533 0.181049 0.434410 O\n0.818949 0.596466 0.232257 O\n0.777515 0.596466 0.767743 O\n0.596466 0.777515 0.898924 O\n0.403533 0.222484 0.898924 O\n0.777515 0.181049 0.565590 O\n0.596466 0.818949 0.434410 O\n",
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{
"id": "jvasp-100343",
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"updated_at": "2022-09-04T14:36:38.470869Z",
"structure_string": "Sr1 Nd1 Al1 O4\n1.0\n3.612935 0.005783 -5.719809\n-0.297677 3.600655 -5.719809\n-0.005316 -0.005783 6.765314\nSr Nd Al O\n1 1 1 4\ndirect\n0.643772 0.643774 -0.000001 Sr\n0.359447 0.359448 -0.000001 Nd\n0.004276 0.004276 -0.000000 Al\n0.838927 0.838929 -0.000001 O\n0.165409 0.165409 -0.000000 O\n0.994080 0.494082 0.499998 O\n0.494080 0.994083 0.499999 O\n",
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],
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"density_atomic": 0.07974254743005617,
"volume": 87.78249787091194,
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"formula_full": "Sr1 Nd1 Al1 O4",
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"formula_anonymous": "ABCD4",
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"spacegroup": 107
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{
"id": "jvasp-25889",
"created_at": "2022-09-04T14:38:04.113023Z",
"updated_at": "2022-09-04T14:38:04.113042Z",
"structure_string": "N2 Cl2 O2 F8\n1.0\n5.416672 0.000000 -2.720374\n-1.366232 5.241541 -2.720374\n0.065795 0.085143 6.883898\nN Cl O F\n2 2 2 8\ndirect\n0.329283 0.329284 0.658569 N\n0.829283 0.829283 0.658570 N\n0.000874 0.500874 0.001750 Cl\n0.500874 0.000874 0.001749 Cl\n0.726884 0.726884 0.453769 O\n0.226884 0.226884 0.453768 O\n0.762393 0.970099 0.232494 F\n0.035235 0.535235 0.750964 F\n0.470099 0.262393 0.232493 F\n0.215727 0.035235 0.750964 F\n0.970099 0.470099 0.232493 F\n0.535235 0.715727 0.750964 F\n0.262393 0.762393 0.232493 F\n0.715727 0.215728 0.750964 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
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],
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"volume": 197.95485388731885,
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"formula_full": "N2 Cl2 O2 F8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 108
},
{
"id": "jvasp-116731",
"created_at": "2022-09-04T14:38:44.692258Z",
"updated_at": "2022-09-04T14:38:44.692290Z",
"structure_string": "Ti2 Cr2 Ag2 S8\n1.0\n6.321194 -0.004116 -3.524941\n-2.114713 5.892119 -3.632305\n-0.004197 0.004116 7.237588\nTi Cr Ag S\n2 2 2 8\ndirect\n0.992784 0.721216 0.228431 Ti\n0.007215 0.235647 0.728432 Ti\n0.499999 0.255042 0.755042 Cr\n0.000000 0.255042 0.255042 Cr\n0.372303 0.886552 0.014248 Ag\n0.627697 0.641945 0.514248 Ag\n0.757858 0.484026 0.226168 S\n0.759871 0.481853 0.766280 S\n0.215572 0.481852 0.221981 S\n0.765351 0.053682 0.788329 S\n0.234648 0.022977 0.288329 S\n0.242142 0.468310 0.726168 S\n0.784427 0.006408 0.266279 S\n0.240128 0.006409 0.721981 S\n",
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],
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"formula_full": "Ti2 Cr2 Ag2 S8",
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{
"id": "jvasp-86612",
"created_at": "2022-09-04T14:35:49.811470Z",
"updated_at": "2022-09-04T14:35:49.811490Z",
"structure_string": "K2 Eu2 Si2 S8\n1.0\n6.140350 0.000000 -1.971849\n0.000000 6.613007 0.000000\n-0.016881 0.000000 8.535073\nK Eu Si S\n2 2 2 8\ndirect\n0.772428 0.693716 0.065826 K\n0.227572 0.193716 0.934173 K\n0.270637 0.210634 0.448853 Eu\n0.729363 0.710634 0.551147 Eu\n0.282915 0.677881 0.681715 Si\n0.717086 0.177881 0.318284 Si\n0.914347 0.129307 0.567649 S\n0.087257 0.677758 0.839353 S\n0.477559 0.942542 0.272043 S\n0.518731 0.443733 0.288529 S\n0.085653 0.629308 0.432350 S\n0.481270 0.943733 0.711470 S\n0.912743 0.177758 0.160646 S\n0.522441 0.442541 0.727957 S\n",
"nsites": 14,
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],
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"density_atomic": 0.0404207728820024,
"volume": 346.35656376163917,
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"formula_full": "K2 Eu2 Si2 S8",
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{
"id": "jvasp-50726",
"created_at": "2022-09-04T14:36:41.585727Z",
"updated_at": "2022-09-04T14:36:41.585746Z",
"structure_string": "Li2 Cu2 P2 O8\n1.0\n2.797981 4.093515 -0.000000\n-2.797981 4.093515 -0.000000\n0.000000 -0.000000 6.140012\nLi Cu P O\n2 2 2 8\ndirect\n0.500001 0.500001 0.000000 Li\n0.500001 0.500001 0.500000 Li\n0.198356 0.198356 0.250000 Cu\n0.801645 0.801645 0.750000 Cu\n0.139776 0.139776 0.750000 P\n0.860225 0.860225 0.250000 P\n0.197036 0.749379 0.250000 O\n0.250622 0.802965 0.750000 O\n0.253990 0.253990 0.549084 O\n0.253990 0.253990 0.950916 O\n0.746011 0.746011 0.049084 O\n0.746011 0.746011 0.450916 O\n0.749379 0.197036 0.250000 O\n0.802965 0.250622 0.750000 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Cu-Li-O-P",
"density": 3.9068564209769097,
"density_atomic": 0.09953771640175184,
"volume": 140.65020281853285,
"volume_molar": 6.050109423541097,
"formula_full": "Li2 Cu2 P2 O8",
"formula_reduced": "LiCuPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 63
},
{
"id": "jvasp-116863",
"created_at": "2022-09-04T14:38:46.068910Z",
"updated_at": "2022-09-04T14:38:46.068938Z",
"structure_string": "Li4 Co4 P4 O16\n1.0\n4.323422 0.000013 -0.000004\n-0.000042 14.385734 0.000054\n0.000003 -0.000013 4.687462\nLi Co P O\n4 4 4 16\ndirect\n0.999998 0.249114 0.750001 Li\n0.000001 0.750885 0.249999 Li\n0.499999 0.250885 0.250000 Li\n0.500000 0.749114 0.750000 Li\n0.000001 0.054458 0.249998 Co\n-0.000000 0.945542 0.749999 Co\n0.499999 0.554458 0.249999 Co\n0.500000 0.445542 0.750000 Co\n0.500001 0.884697 0.249999 P\n0.499999 0.115303 0.750000 P\n0.000001 0.615303 0.749999 P\n-0.000001 0.384698 0.250000 P\n0.733181 0.947031 0.416746 O\n0.733179 0.052968 0.916746 O\n0.766818 0.447031 0.416747 O\n0.766819 0.552968 0.916746 O\n0.689681 0.826755 0.034309 O\n0.689678 0.173244 0.534311 O\n0.310320 0.826755 0.465690 O\n0.189680 0.673243 0.965690 O\n0.233180 0.552968 0.583253 O\n0.233180 0.447031 0.083253 O\n0.266819 0.947031 0.083252 O\n0.266819 0.052968 0.583254 O\n0.810319 0.326756 0.034310 O\n0.189679 0.326756 0.465691 O\n0.310319 0.173243 0.965691 O\n0.810321 0.673244 0.534310 O\n",
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"elements": [
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],
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"density_atomic": 0.09604187220237134,
"volume": 291.539506237454,
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"formula_full": "Li4 Co4 P4 O16",
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"spacegroup": 60
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{
"id": "jvasp-45932",
"created_at": "2022-09-04T14:38:09.452812Z",
"updated_at": "2022-09-04T14:38:09.452839Z",
"structure_string": "Li2 V2 Co2 O8\n1.0\n-2.869840 1.603264 4.695604\n-2.869840 4.961480 -0.053629\n-2.869840 -1.603264 -4.695604\nLi V Co O\n2 2 2 8\ndirect\n0.750000 0.122519 0.627481 Li\n0.250000 0.877482 0.372518 Li\n0.500000 0.500000 0.000000 V\n-0.000000 0.500000 0.500000 V\n0.500000 -0.000000 0.000000 Co\n-0.000000 0.500000 -0.000000 Co\n0.526686 0.738674 0.788010 O\n0.973314 0.738674 0.234641 O\n0.976855 0.282607 0.240536 O\n0.523144 0.736320 0.240536 O\n0.476855 0.263680 0.759464 O\n0.023144 0.717393 0.759464 O\n0.026686 0.261326 0.765359 O\n0.473314 0.261326 0.211989 O\n",
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"density_atomic": 0.10431284038125184,
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"formula_full": "Li2 V2 Co2 O8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 74
},
{
"id": "jvasp-40672",
"created_at": "2022-09-04T14:38:02.650852Z",
"updated_at": "2022-09-04T14:38:02.650873Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n5.004806 -0.000000 0.000000\n0.000000 6.328723 0.000000\n0.000000 0.000000 9.336023\nLi Mn P O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.527097 0.250000 0.146795 Mn\n0.027096 0.750000 0.353205 Mn\n0.972905 0.250000 0.646795 Mn\n0.472904 0.750000 0.853205 Mn\n0.460058 0.250000 0.820081 P\n0.960058 0.750000 0.679918 P\n0.039943 0.250000 0.320081 P\n0.539943 0.750000 0.179918 P\n0.328587 0.447386 0.889031 O\n0.894957 0.750000 0.844041 O\n0.394957 0.250000 0.655959 O\n0.828587 0.552614 0.610969 O\n0.828587 0.947385 0.610969 O\n0.265397 0.750000 0.651526 O\n0.734603 0.250000 0.348474 O\n0.671414 0.947385 0.110970 O\n0.171413 0.052614 0.389030 O\n0.605044 0.750000 0.344041 O\n0.105043 0.250000 0.155959 O\n0.671414 0.552614 0.110970 O\n0.328587 0.052614 0.889031 O\n0.234603 0.750000 0.151526 O\n0.171413 0.447386 0.389030 O\n0.765398 0.250000 0.848474 O\n",
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"volume": 295.7094804505114,
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"formula_full": "Li4 Mn4 P4 O16",
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"formula_anonymous": "ABCD4",
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"spacegroup": 62
},
{
"id": "jvasp-46494",
"created_at": "2022-09-04T14:38:09.765243Z",
"updated_at": "2022-09-04T14:38:09.765268Z",
"structure_string": "Na2 V2 Si2 O8\n1.0\n5.033851 0.115652 0.000000\n2.067423 4.591165 0.000000\n0.000000 -0.000000 6.633910\nNa V Si O\n2 2 2 8\ndirect\n0.317569 0.317569 0.250000 Na\n0.682431 0.682430 0.750000 Na\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.338468 0.338468 0.750000 Si\n0.661532 0.661531 0.250000 Si\n0.222188 0.222187 0.555651 O\n0.222188 0.222187 0.944349 O\n0.203815 0.706001 0.750000 O\n0.293998 0.796184 0.250000 O\n0.706001 0.203815 0.750000 O\n0.796185 0.293998 0.250000 O\n0.777812 0.777811 0.055651 O\n0.777812 0.777811 0.444349 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.09226812178718496,
"volume": 151.73171111351752,
"volume_molar": 6.526783729151849,
"formula_full": "Na2 V2 Si2 O8",
"formula_reduced": "NaVSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 63
},
{
"id": "jvasp-45849",
"created_at": "2022-09-04T14:37:59.646853Z",
"updated_at": "2022-09-04T14:37:59.646884Z",
"structure_string": "Li2 Co2 P2 O8\n1.0\n4.904721 -0.089804 -0.084495\n-2.530134 4.382320 0.168992\n-0.147802 0.256001 8.674891\nLi Co P O\n2 2 2 8\ndirect\n-0.119425 0.949847 0.686228 Li\n0.119426 0.069275 0.186228 Li\n0.409193 0.691836 0.355017 Co\n0.590809 0.282645 0.855017 Co\n0.276754 0.639424 0.723989 P\n0.723247 0.362671 0.223990 P\n-0.054473 0.608983 0.724785 O\n0.452937 0.786228 0.568197 O\n0.510491 0.862562 0.843667 O\n0.228460 0.313234 0.758565 O\n0.489511 0.352073 0.343667 O\n0.547064 0.333292 0.068197 O\n0.771542 0.084775 0.258565 O\n0.054475 0.663457 0.224785 O\n",
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"density_atomic": 0.07597234554783416,
"volume": 184.27758020430258,
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"formula_full": "Li2 Co2 P2 O8",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 9
},
{
"id": "jvasp-48301",
"created_at": "2022-09-04T14:36:55.158638Z",
"updated_at": "2022-09-04T14:36:55.158660Z",
"structure_string": "Li2 Fe2 P2 O8\n1.0\n-2.833116 4.628459 0.000000\n2.833116 0.000000 5.567487\n2.833116 4.628459 0.000000\nLi Fe P O\n2 2 2 8\ndirect\n0.436844 0.250000 0.436844 Li\n0.186844 0.750000 0.186844 Li\n0.808166 0.250000 0.808166 Fe\n0.558166 0.750000 0.558166 Fe\n0.129527 0.250000 0.129527 P\n0.879527 0.750000 0.879528 P\n0.798754 0.090685 0.245573 O\n0.322270 0.103926 0.133866 O\n0.737793 0.603926 0.218344 O\n0.836259 0.590686 0.708070 O\n0.133866 0.396074 0.322270 O\n0.245573 0.409315 0.798755 O\n0.708069 0.909315 0.836259 O\n0.218343 0.896074 0.737794 O\n",
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"formula_full": "Li2 Fe2 P2 O8",
"formula_reduced": "LiFePO4",
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}
]
}