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{
"id": "jvasp-45915",
"created_at": "2022-09-04T14:38:06.546708Z",
"updated_at": "2022-09-04T14:38:06.546729Z",
"structure_string": "Li2 Ni2 P2 O8\n1.0\n4.811418 0.000001 0.000000\n0.000000 -2.777873 7.747471\n2.405710 -4.166810 0.000000\nLi Ni P O\n2 2 2 8\ndirect\n0.006157 0.018471 0.987686 Li\n0.569347 0.708040 0.861307 Li\n0.449302 0.347903 0.101397 Ni\n0.126206 0.378618 0.747587 Ni\n0.863781 0.591341 0.272440 P\n0.711724 0.135168 0.576555 P\n0.158743 0.522494 0.018799 O\n0.034216 0.204020 0.549028 O\n0.541294 0.522494 0.299964 O\n0.416756 0.204020 0.830196 O\n0.753050 0.204020 0.212737 O\n0.928097 0.784288 0.143808 O\n0.647408 0.942221 0.705186 O\n0.822457 0.522494 0.636249 O\n",
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{
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"structure_string": "K2 Ba1 Sn1 Te4\n1.0\n6.883210 0.023392 -2.400955\n-3.465888 5.946995 -2.400955\n-0.013389 -0.023392 7.289924\nK Ba Sn Te\n2 1 1 4\ndirect\n0.500000 -0.000000 0.499999 K\n-0.000000 0.500000 0.499999 K\n0.500000 0.499999 -0.000001 Ba\n0.000000 0.000000 0.000000 Sn\n0.388505 0.388505 0.389859 Te\n-0.001354 -0.001354 0.610140 Te\n0.611494 0.001354 -0.000000 Te\n0.001354 0.611494 -0.000001 Te\n",
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{
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"updated_at": "2022-09-04T14:38:26.789954Z",
"structure_string": "Ba1 Sc1 Cu3 Se4\n1.0\n6.285084 0.000000 0.000000\n0.000000 6.285084 0.000000\n-0.000000 -0.000000 6.285084\nBa Sc Cu Se\n1 1 3 4\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Sc\n-0.000000 0.500000 -0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 -0.000000 Cu\n0.226025 0.226025 0.226025 Se\n0.773974 0.773974 0.226025 Se\n0.226025 0.773974 0.773974 Se\n0.773974 0.226025 0.773974 Se\n",
"nsites": 9,
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"volume": 248.2751535667415,
"volume_molar": 16.612754688772593,
"formula_full": "Ba1 Sc1 Cu3 Se4",
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"formula_anonymous": "ABC3D4",
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"spacegroup": 215
},
{
"id": "jvasp-112325",
"created_at": "2022-09-04T14:38:26.640503Z",
"updated_at": "2022-09-04T14:38:26.640534Z",
"structure_string": "Li2 Mg8 Sn2 O16\n1.0\n6.009494 0.000000 0.000000\n-3.004748 5.204374 0.000000\n-0.000000 -0.000000 9.987409\nLi Mg Sn O\n2 8 2 16\ndirect\n0.000000 0.000000 0.820423 Li\n0.000000 0.000000 0.320423 Li\n0.666666 0.333333 0.910395 Mg\n0.660518 0.830259 0.102620 Mg\n0.169740 0.830259 0.102620 Mg\n0.333333 0.666666 0.410395 Mg\n0.169740 0.339481 0.102620 Mg\n0.830259 0.169740 0.602620 Mg\n0.830259 0.660519 0.602620 Mg\n0.339481 0.169740 0.602620 Mg\n0.666666 0.333333 0.326461 Sn\n0.333333 0.666666 0.826461 Sn\n0.162949 0.325898 0.719771 O\n0.325898 0.162949 0.219771 O\n0.837050 0.162949 0.219771 O\n0.674101 0.837050 0.719771 O\n0.837050 0.674101 0.219771 O\n0.162948 0.837050 0.719771 O\n0.333333 0.666666 0.213829 O\n0.485232 0.514767 0.969681 O\n0.970464 0.485232 0.469681 O\n0.514767 0.485232 0.469681 O\n0.029535 0.514767 0.969681 O\n0.514767 0.029535 0.469681 O\n0.000000 0.000000 0.002679 O\n0.485231 0.970464 0.969681 O\n0.666666 0.333333 0.713829 O\n0.000000 0.000000 0.502679 O\n",
"nsites": 28,
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],
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"formula_full": "Li2 Mg8 Sn2 O16",
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"formula_anonymous": "ABC4D8",
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{
"id": "jvasp-44365",
"created_at": "2022-09-04T14:38:10.779988Z",
"updated_at": "2022-09-04T14:38:10.780009Z",
"structure_string": "K2 Li8 Cr2 O10\n1.0\n5.544533 -0.010260 0.007481\n-2.755481 5.067325 -0.032409\n-1.185305 -0.900496 8.055575\nK Li Cr O\n2 8 2 10\ndirect\n0.396522 0.251118 0.590719 K\n0.603476 0.748880 0.409281 K\n0.439006 0.640276 0.914509 Li\n0.330371 -0.000378 0.874628 Li\n0.899540 0.614496 0.914628 Li\n0.115637 0.669644 0.623611 Li\n0.884361 0.330354 0.376389 Li\n0.100458 0.385502 0.085372 Li\n0.669627 0.000377 0.125372 Li\n0.560993 0.359722 0.085491 Li\n0.136159 0.909523 0.220976 Cr\n0.863840 0.090475 0.779024 Cr\n0.224441 0.267050 0.913507 O\n0.748870 0.232433 0.940666 O\n0.487708 0.833939 0.726355 O\n0.942342 0.824851 0.729939 O\n0.911056 0.275297 0.617418 O\n0.088943 0.724702 0.382582 O\n0.057656 0.175147 0.270061 O\n0.512290 0.166059 0.273646 O\n0.251128 0.767565 0.059334 O\n0.775557 0.732948 0.086493 O\n",
"nsites": 22,
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"elements": [
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],
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"density_atomic": 0.09734401886525182,
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"formula_anonymous": "ABC4D5",
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"spacegroup": 2
},
{
"id": "jvasp-85278",
"created_at": "2022-09-04T14:38:16.110960Z",
"updated_at": "2022-09-04T14:38:16.110983Z",
"structure_string": "U4 Cu4 As6 O2\n1.0\n3.916148 -0.000000 -0.000000\n0.000000 3.916148 -0.000000\n-0.000000 0.000000 18.068387\nU Cu As O\n4 4 6 2\ndirect\n0.250000 0.250000 0.625541 U\n0.250000 0.250000 0.070363 U\n0.750000 0.750000 0.929637 U\n0.750000 0.750000 0.374459 U\n0.750000 0.250000 0.769622 Cu\n0.250000 0.750000 0.769622 Cu\n0.750000 0.250000 0.230378 Cu\n0.250000 0.750000 0.230378 Cu\n0.750000 0.750000 0.147257 As\n0.750000 0.750000 0.677196 As\n0.250000 0.250000 0.322804 As\n0.250000 0.250000 0.852743 As\n0.250000 0.750000 0.500000 As\n0.750000 0.250000 0.500000 As\n0.250000 0.750000 0.000000 O\n0.750000 0.250000 0.000000 O\n",
"nsites": 16,
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],
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"density_atomic": 0.057740748032231476,
"volume": 277.10067058827565,
"volume_molar": 10.429620268581175,
"formula_full": "U4 Cu4 As6 O2",
"formula_reduced": "U2Cu2As3O",
"formula_anonymous": "AB2C2D3",
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},
{
"id": "jvasp-47250",
"created_at": "2022-09-04T14:38:09.411293Z",
"updated_at": "2022-09-04T14:38:09.411311Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n7.132307 0.000000 0.000000\n-0.000000 7.132307 -0.000000\n0.000000 0.000000 7.132307\nLi Fe P O\n4 4 4 16\ndirect\n0.194242 0.694243 0.805758 Li\n0.305758 0.305758 0.305758 Li\n0.694243 0.805758 0.194242 Li\n0.805758 0.194242 0.694243 Li\n0.249676 0.750324 0.250324 Fe\n0.250324 0.249676 0.750324 Fe\n0.749677 0.749677 0.749677 Fe\n0.750324 0.250324 0.249676 Fe\n0.536387 0.463613 0.963613 P\n0.463613 0.963613 0.536387 P\n0.963613 0.536387 0.463613 P\n0.036387 0.036387 0.036387 P\n0.828395 0.032160 0.109035 O\n0.890965 0.328395 0.467840 O\n0.609035 0.671606 0.967840 O\n0.671606 0.967840 0.609035 O\n0.657940 0.342061 0.842061 O\n0.467840 0.890965 0.328395 O\n0.532160 0.390965 0.171606 O\n0.157940 0.157940 0.157940 O\n0.328395 0.467840 0.890965 O\n0.390965 0.171606 0.532160 O\n0.109035 0.828395 0.032160 O\n0.171606 0.532160 0.390965 O\n0.842061 0.657940 0.342061 O\n0.967840 0.609035 0.671606 O\n0.342061 0.842061 0.657940 O\n0.032160 0.109035 0.828395 O\n",
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],
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"formula_full": "Li4 Fe4 P4 O16",
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},
{
"id": "jvasp-51740",
"created_at": "2022-09-04T14:38:16.082579Z",
"updated_at": "2022-09-04T14:38:16.082618Z",
"structure_string": "Yb4 Mg4 Ni4 H16\n1.0\n6.589115 -0.000000 0.000000\n0.000000 6.589115 -0.000000\n-0.000000 -0.000000 6.589115\nYb Mg Ni H\n4 4 4 16\ndirect\n0.155932 0.655932 0.844067 Yb\n0.655932 0.844067 0.155932 Yb\n0.844067 0.155932 0.655932 Yb\n0.344068 0.344068 0.344068 Yb\n0.841074 0.341075 0.158925 Mg\n0.341075 0.158925 0.841074 Mg\n0.158925 0.841074 0.341075 Mg\n0.658925 0.658925 0.658925 Mg\n0.044045 0.044045 0.044045 Ni\n0.544044 0.455955 0.955955 Ni\n0.955955 0.544044 0.455955 Ni\n0.455955 0.955955 0.544044 Ni\n0.234788 0.057219 0.562642 H\n0.557219 0.937357 0.765211 H\n0.062642 0.265212 0.942780 H\n0.734788 0.442780 0.437357 H\n0.942780 0.062642 0.265212 H\n0.437357 0.734788 0.442780 H\n0.765211 0.557219 0.937357 H\n0.095028 0.404972 0.595028 H\n0.937357 0.765211 0.557219 H\n0.265212 0.942780 0.062642 H\n0.904971 0.904971 0.904971 H\n0.404972 0.595028 0.095028 H\n0.562642 0.234788 0.057219 H\n0.595028 0.095028 0.404972 H\n0.442780 0.437357 0.734788 H\n0.057219 0.562642 0.234788 H\n",
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"formula_full": "Yb4 Mg4 Ni4 H16",
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{
"id": "jvasp-119243",
"created_at": "2022-09-04T14:38:26.642222Z",
"updated_at": "2022-09-04T14:38:26.642243Z",
"structure_string": "Ca4 Al2 Co2 O10\n1.0\n4.923781 -0.043712 -1.660218\n-0.577809 5.150446 -1.847419\n0.058227 0.045821 8.302747\nCa Al Co O\n4 2 2 10\ndirect\n0.116596 0.641544 0.218731 Ca\n0.398079 0.923004 0.781682 Ca\n0.898052 0.362354 0.781659 Ca\n0.616610 0.080904 0.218740 Ca\n0.293891 0.326390 0.500205 Al\n0.793904 0.677530 0.500207 Al\n0.496906 0.501950 0.000195 Co\n0.996916 0.001949 0.000195 Co\n0.262831 0.260834 0.025618 O\n0.237337 0.742988 0.974785 O\n0.822922 0.922319 0.706443 O\n0.116681 0.081594 0.293965 O\n0.635653 0.386847 0.500205 O\n0.616701 0.716112 0.293987 O\n0.135665 0.617064 0.500213 O\n0.762836 0.268485 0.025614 O\n0.322914 0.287803 0.706428 O\n0.737357 0.735494 0.974801 O\n",
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],
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"spacegroup": 46
},
{
"id": "jvasp-43733",
"created_at": "2022-09-04T14:38:16.100284Z",
"updated_at": "2022-09-04T14:38:16.100311Z",
"structure_string": "Li6 Fe1 O4 F2\n1.0\n5.431247 0.025880 -0.011827\n2.518467 4.835593 0.017798\n2.499111 1.714214 4.724480\nLi Fe O F\n6 1 4 2\ndirect\n0.720993 0.492789 0.071499 Li\n0.491619 0.089850 0.749600 Li\n0.915177 0.301020 0.519935 Li\n0.084825 0.698978 0.480065 Li\n0.508383 0.910149 0.250400 Li\n0.279009 0.507210 0.928500 Li\n0.000000 0.000000 0.000000 Fe\n0.348097 0.791508 0.083973 O\n0.902361 0.657109 0.204619 O\n0.097641 0.342890 0.795381 O\n0.651905 0.208491 0.916027 O\n0.771124 0.116519 0.400186 F\n0.228877 0.883479 0.599814 F\n",
"nsites": 13,
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"elements": [
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],
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"density_atomic": 0.10509312331501616,
"volume": 123.69981583887805,
"volume_molar": 5.73029002282924,
"formula_full": "Li6 Fe1 O4 F2",
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},
{
"id": "jvasp-27046",
"created_at": "2022-09-04T14:38:27.683868Z",
"updated_at": "2022-09-04T14:38:27.683906Z",
"structure_string": "Na2 Fe2 Si4 O12\n1.0\n5.132271 -0.001120 1.179336\n1.329405 6.249838 0.652616\n0.002101 -0.005046 6.422911\nNa Fe Si O\n2 2 4 12\ndirect\n0.249998 0.701097 0.298902 Na\n0.749999 0.298901 0.701098 Na\n0.250000 0.086150 0.913850 Fe\n0.749999 0.913850 0.086151 Fe\n0.271419 0.198723 0.387211 Si\n0.728581 0.801276 0.612789 Si\n0.771418 0.387211 0.198725 Si\n0.228582 0.612790 0.801275 Si\n0.132351 0.809612 0.969198 O\n0.367648 0.030803 0.190389 O\n0.497780 0.343127 0.367217 O\n0.693556 0.626652 0.096009 O\n0.806441 0.903992 0.373349 O\n0.306444 0.373346 0.903992 O\n0.193557 0.096008 0.626651 O\n0.997778 0.367217 0.343126 O\n0.502220 0.656875 0.632783 O\n0.002222 0.632781 0.656874 O\n0.867647 0.190388 0.030804 O\n0.632351 0.969197 0.809612 O\n",
"nsites": 20,
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],
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"density_atomic": 0.09707631626253448,
"volume": 206.02347482893495,
"volume_molar": 6.203511826420816,
"formula_full": "Na2 Fe2 Si4 O12",
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"spacegroup": 15
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{
"id": "jvasp-108927",
"created_at": "2022-09-04T14:38:27.576315Z",
"updated_at": "2022-09-04T14:38:27.576337Z",
"structure_string": "Na1 Li1 Cd1 S2\n1.0\n4.124134 -0.000000 0.000000\n-2.062066 3.571605 0.000000\n-0.000000 -0.000000 6.986526\nNa Li Cd S\n1 1 1 2\ndirect\n0.333333 0.666668 0.975285 Na\n0.666666 0.333334 0.671314 Li\n0.000000 0.000000 0.378927 Cd\n0.666666 0.333334 0.233486 S\n0.000000 0.000000 0.740989 S\n",
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"formula_full": "Na1 Li1 Cd1 S2",
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"spacegroup": 156
}
]
}