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{
"id": "jvasp-12778",
"created_at": "2022-09-04T14:38:11.302675Z",
"updated_at": "2022-09-04T14:38:11.302712Z",
"structure_string": "Tl2 Pb2 I6\n1.0\n4.638790 0.000000 0.000000\n-2.319395 7.505669 0.000000\n0.000000 -0.000000 11.895470\nTl Pb I\n2 2 6\ndirect\n0.247727 0.495456 0.750000 Tl\n0.752271 0.504544 0.250000 Tl\n0.000000 0.000000 0.000000 Pb\n0.000000 0.000000 0.500000 Pb\n0.079917 0.159833 0.250000 I\n0.920082 0.840167 0.750000 I\n0.644368 0.288737 0.557896 I\n0.355631 0.711263 0.442104 I\n0.644368 0.288737 0.942104 I\n0.355631 0.711263 0.057896 I\n",
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{
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"structure_string": "Li4 Mn4 O4 F8\n1.0\n6.487550 -0.002366 0.023277\n-0.538011 6.465204 -0.023277\n-0.600096 0.552434 5.190658\nLi Mn O F\n4 4 4 8\ndirect\n0.218466 0.609416 0.665813 Li\n0.390583 0.781533 0.165813 Li\n0.609416 0.218465 0.834188 Li\n0.781534 0.390582 0.334187 Li\n0.089407 0.089407 0.750000 Mn\n0.259539 0.259538 0.250000 Mn\n0.740461 0.740460 0.750000 Mn\n0.910593 0.910591 0.250000 Mn\n0.001393 0.193359 0.401128 O\n0.806640 -0.001395 0.901129 O\n0.193359 0.001393 0.098872 O\n-0.001394 0.806640 0.598872 O\n0.128402 0.376879 0.867180 F\n0.290781 0.536783 0.355797 F\n0.376879 0.128401 0.632821 F\n0.463216 0.709217 0.855797 F\n0.536784 0.290781 0.144203 F\n0.623120 0.871597 0.367180 F\n0.709218 0.463215 0.644204 F\n0.871598 0.623119 0.132820 F\n",
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"elements": [
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"formula_full": "Li4 Mn4 O4 F8",
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"spacegroup": 15
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{
"id": "jvasp-44644",
"created_at": "2022-09-04T14:38:11.304863Z",
"updated_at": "2022-09-04T14:38:11.304891Z",
"structure_string": "Mn4 Fe1 O8\n1.0\n-0.062307 2.978851 -4.898384\n1.584495 -2.523254 -4.898384\n-5.067600 1.480748 -2.517642\nMn Fe O\n4 1 8\ndirect\n0.000000 0.499999 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 -0.000000 0.000000 Mn\n0.000000 0.499999 0.000000 Mn\n0.500000 0.499999 0.000001 Fe\n0.469060 0.268263 0.799205 O\n0.977177 0.277922 0.777255 O\n0.500669 0.754432 0.777255 O\n0.975930 0.753940 0.778011 O\n0.024069 0.246058 0.221989 O\n0.499331 0.245566 0.222746 O\n0.022822 0.722076 0.222746 O\n0.530940 0.731735 0.200796 O\n",
"nsites": 13,
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"volume": 136.12171984393134,
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"formula_full": "Mn4 Fe1 O8",
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"formula_anonymous": "AB4C8",
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"spacegroup": 12
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{
"id": "jvasp-47196",
"created_at": "2022-09-04T14:38:11.306032Z",
"updated_at": "2022-09-04T14:38:11.306047Z",
"structure_string": "V1 F4\n1.0\n4.611936 -0.312260 0.023904\n1.396931 4.406363 -0.023904\n-0.017112 0.025116 3.046893\nV F\n1 4\ndirect\n0.000000 0.000000 0.000000 V\n0.241704 0.241703 -0.000000 F\n0.215139 0.784861 0.500620 F\n0.784862 0.215140 0.499380 F\n0.758297 0.758296 -0.000000 F\n",
"nsites": 5,
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"elements": [
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"volume": 63.252899870753026,
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"formula_full": "V1 F4",
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},
{
"id": "jvasp-9081",
"created_at": "2022-09-04T14:38:11.313919Z",
"updated_at": "2022-09-04T14:38:11.313956Z",
"structure_string": "Sb12 Ir4\n1.0\n7.683611 0.000000 -2.716567\n-3.841805 6.654203 -2.716567\n-0.000000 -0.000000 8.149700\nSb Ir\n12 4\ndirect\n0.507013 0.846400 0.660613 Sb\n0.185787 0.846400 0.339386 Sb\n0.814212 0.153599 0.660613 Sb\n0.153599 0.339386 0.492986 Sb\n0.492986 0.153599 0.339386 Sb\n0.153599 0.660613 0.814211 Sb\n0.339386 0.185788 0.846400 Sb\n0.846400 0.660613 0.507013 Sb\n0.660613 0.814212 0.153599 Sb\n0.846400 0.339386 0.185787 Sb\n0.660613 0.507014 0.846400 Sb\n0.339386 0.492986 0.153599 Sb\n0.500000 -0.000000 -0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n-0.000000 0.500000 -0.000000 Ir\n0.499999 0.500000 0.499999 Ir\n",
"nsites": 16,
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"elements": [
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"density": 8.886865063302132,
"density_atomic": 0.03839873746034608,
"volume": 416.6803665491088,
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"formula_full": "Sb12 Ir4",
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{
"id": "jvasp-44734",
"created_at": "2022-09-04T14:38:11.316284Z",
"updated_at": "2022-09-04T14:38:11.316310Z",
"structure_string": "Li6 Fe2 P4 O16\n1.0\n0.000000 4.700830 -0.000952\n5.892428 0.000000 0.000000\n0.000000 -0.061983 -10.106887\nLi Fe P O\n6 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.480599 0.750000 0.218180 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.519402 0.250000 0.781820 Li\n0.994043 0.250000 0.278977 Fe\n0.005958 0.750000 0.721023 Fe\n0.583443 0.750000 0.902385 P\n0.066272 0.250000 0.594642 P\n0.933728 0.750000 0.405358 P\n0.416558 0.250000 0.097615 P\n0.723071 0.955008 0.827351 O\n0.723071 0.544993 0.827351 O\n0.198650 0.462396 0.664720 O\n0.198650 0.037604 0.664720 O\n0.744224 0.250000 0.588793 O\n0.794413 0.750000 0.547239 O\n0.205588 0.250000 0.452761 O\n0.745053 0.250000 0.106345 O\n0.801351 0.962396 0.335280 O\n0.801351 0.537604 0.335280 O\n0.276930 0.455007 0.172649 O\n0.276930 0.044993 0.172649 O\n0.254948 0.750000 0.893655 O\n0.697860 0.750000 0.044438 O\n0.255776 0.750000 0.411207 O\n0.302141 0.250000 0.955562 O\n",
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"elements": [
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"P",
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],
"chemical_system": "Fe-Li-O-P",
"density": 3.1627868730049826,
"density_atomic": 0.10001640762799083,
"volume": 279.95406617827626,
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"formula_full": "Li6 Fe2 P4 O16",
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{
"id": "jvasp-18075",
"created_at": "2022-09-04T14:38:11.316846Z",
"updated_at": "2022-09-04T14:38:11.316869Z",
"structure_string": "Ce2 Mn2 Ge2\n1.0\n4.189757 0.000000 -0.000000\n0.000000 4.189757 -0.000000\n-0.000000 -0.000000 6.613988\nCe Mn Ge\n2 2 2\ndirect\n0.500000 0.000000 0.304004 Ce\n0.000000 0.500000 0.695997 Ce\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.201465 Ge\n0.500000 0.000000 0.798535 Ge\n",
"nsites": 6,
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],
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"density": 7.657318828416789,
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"volume": 116.10236678902547,
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"formula_full": "Ce2 Mn2 Ge2",
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"spacegroup": 129
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{
"id": "jvasp-41096",
"created_at": "2022-09-04T14:38:11.319146Z",
"updated_at": "2022-09-04T14:38:11.319175Z",
"structure_string": "Li1 Yb2 Tl1\n1.0\n0.000000 3.777324 3.777324\n3.777324 0.000000 3.777324\n3.777324 3.777324 0.000000\nYb Li Tl\n2 1 1\ndirect\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Yb\n0.249999 0.249999 0.249999 Li\n0.749999 0.749999 0.749999 Tl\n",
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],
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"volume": 107.79105182221015,
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"formula_full": "Li1 Yb2 Tl1",
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},
{
"id": "jvasp-51714",
"created_at": "2022-09-04T14:38:11.329830Z",
"updated_at": "2022-09-04T14:38:11.329859Z",
"structure_string": "Sr2 Mg2 H8\n1.0\n1.978888 6.755274 0.000000\n-1.978888 6.755274 0.000000\n0.000000 0.000000 5.572105\nSr Mg H\n2 2 8\ndirect\n0.848764 0.848764 0.753276 Sr\n0.151235 0.151235 0.253275 Sr\n0.585079 0.585079 0.709302 Mg\n0.414921 0.414921 0.209302 Mg\n0.666685 0.666685 0.985442 H\n0.333315 0.333315 0.485442 H\n0.700739 0.700739 0.506163 H\n0.299261 0.299261 0.006162 H\n0.924846 0.924846 0.179975 H\n0.075154 0.075154 0.679976 H\n0.461628 0.461628 0.866845 H\n0.538371 0.538371 0.366845 H\n",
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{
"id": "jvasp-44485",
"created_at": "2022-09-04T14:38:11.333753Z",
"updated_at": "2022-09-04T14:38:11.333782Z",
"structure_string": "Li4 Cu2 Ni2 O8\n1.0\n5.986012 -0.589268 0.021770\n-0.223823 6.010781 0.021770\n-2.864699 -2.695329 3.933952\nLi Cu Ni O\n4 2 2 8\ndirect\n-0.000000 0.500000 0.500000 Li\n0.500000 0.499999 0.500000 Li\n0.500000 -0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n-0.000000 -0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Ni\n0.500000 -0.000000 0.500000 Ni\n0.267974 0.732058 0.015107 O\n0.268456 0.194955 0.481725 O\n0.267941 0.732026 0.484893 O\n0.805045 0.731543 0.018275 O\n0.194955 0.268456 0.981725 O\n0.732058 0.267973 0.515107 O\n0.731544 0.805044 0.518274 O\n0.732025 0.267941 0.984893 O\n",
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{
"id": "jvasp-12763",
"created_at": "2022-09-04T14:38:11.336328Z",
"updated_at": "2022-09-04T14:38:11.336361Z",
"structure_string": "Li7 Sb1 O6\n1.0\n4.816933 -0.087847 3.308021\n1.694703 4.509827 3.308021\n-0.129359 -0.087847 5.842012\nLi Sb O\n7 1 6\ndirect\n0.654006 0.654006 0.654007 Li\n0.121332 0.725183 0.499449 Li\n0.725182 0.499448 0.121333 Li\n0.499448 0.121332 0.725183 Li\n0.935189 0.234356 0.487250 Li\n0.234356 0.487250 0.935189 Li\n0.487249 0.935189 0.234356 Li\n0.001699 0.001699 0.001699 Sb\n0.797940 0.076419 0.378567 O\n0.234745 0.882496 0.641368 O\n0.882495 0.641368 0.234746 O\n0.378566 0.797940 0.076420 O\n0.076420 0.378567 0.797940 O\n0.641368 0.234745 0.882496 O\n",
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{
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"created_at": "2022-09-04T14:38:11.337888Z",
"updated_at": "2022-09-04T14:38:11.337907Z",
"structure_string": "Ca4 Ti4 O8\n1.0\n3.014439 -0.008686 0.018296\n-1.482502 8.155186 -0.146497\n-0.052057 -0.630652 8.303838\nCa Ti O\n4 4 8\ndirect\n0.731092 0.962220 0.326682 Ca\n0.268908 0.037780 0.673319 Ca\n0.876389 0.252941 0.059577 Ca\n0.123612 0.747059 0.940423 Ca\n0.584283 0.668307 0.597260 Ti\n0.050341 0.600848 0.278467 Ti\n0.949659 0.399152 0.721533 Ti\n0.415717 0.331693 0.402740 Ti\n0.852215 0.204340 0.532988 O\n0.529749 0.559248 0.805120 O\n0.470252 0.440753 0.194881 O\n0.147785 0.795661 0.467012 O\n0.686562 0.873075 0.774593 O\n0.618039 0.736066 0.159014 O\n0.313438 0.126925 0.225407 O\n0.381962 0.263935 0.840987 O\n",
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"volume": 203.77520806566548,
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"formula_full": "Ca4 Ti4 O8",
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}
]
}