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{
"id": "mp-977356",
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{
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},
{
"id": "mp-1025068",
"created_at": "2022-09-04T14:47:24.955453Z",
"structure_string": "Nd1 B2 Ir3\n1.0\n2.782036 -4.818628 0.000000\n2.782036 4.818628 0.000000\n0.000000 0.000000 3.118012\nNd B Ir\n1 2 3\ndirect\n0.000000 0.000000 0.500000 Nd\n0.666667 0.333333 0.500000 B\n0.333333 0.666667 0.500000 B\n0.000000 0.500000 0.000000 Ir\n0.500000 0.500000 0.000000 Ir\n0.500000 0.000000 0.000000 Ir\n",
"nsites": 6,
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},
{
"id": "mp-776570",
"created_at": "2022-09-04T14:47:24.956954Z",
"structure_string": "Co8 O12 F4\n1.0\n2.965408 8.746102 0.000000\n-2.965408 8.746102 0.000000\n0.000000 0.204854 4.372244\nCo O F\n8 12 4\ndirect\n0.619025 0.619025 0.477301 Co\n0.131770 0.131770 0.527153 Co\n0.868230 0.868230 0.472847 Co\n0.380975 0.380975 0.522699 Co\n0.255868 0.744132 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.744132 0.255868 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.202012 0.202012 0.807316 O\n0.451942 0.451942 0.805474 O\n0.826336 0.324142 0.692985 O\n0.578095 0.075337 0.694179 O\n0.324142 0.826336 0.692985 O\n0.075337 0.578095 0.694179 O\n0.675858 0.173664 0.307015 O\n0.924663 0.421905 0.305821 O\n0.421905 0.924663 0.305821 O\n0.173664 0.675858 0.307015 O\n0.797988 0.797988 0.192684 O\n0.548058 0.548058 0.194526 O\n0.694924 0.694924 0.783901 F\n0.948264 0.948264 0.799643 F\n0.305076 0.305076 0.216099 F\n0.051736 0.051736 0.200357 F\n",
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"formula_full": "Co8 O12 F4",
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{
"id": "mp-1177691",
"created_at": "2022-09-04T14:47:25.058147Z",
"structure_string": "Li3 Cr5 O8\n1.0\n5.194648 -3.015472 0.000000\n5.194648 3.015472 0.000000\n3.444179 0.000000 4.920881\nLi Cr O\n3 5 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.740525 0.740525 0.740525 O\n0.251910 0.251910 0.734693 O\n0.251910 0.734693 0.251910 O\n0.734693 0.251910 0.251910 O\n0.265307 0.748090 0.748090 O\n0.748090 0.265307 0.748090 O\n0.748090 0.748090 0.265307 O\n0.259475 0.259475 0.259475 O\n",
"nsites": 16,
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"chemical_system": "Cr-Li-O",
"density": 4.403259904703809,
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"formula_full": "Li3 Cr5 O8",
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"energy": -128.53560331,
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{
"id": "mp-732337",
"created_at": "2022-09-04T14:47:24.969553Z",
"structure_string": "H24 Pb4 C4 Br12 N4\n1.0\n8.064591 0.000000 0.000000\n0.000000 8.776007 0.000000\n0.000000 0.000000 12.083063\nH Pb C Br N\n24 4 4 12 4\ndirect\n0.508735 0.655225 0.319270 H\n0.008735 0.844775 0.180730 H\n0.491265 0.344775 0.819270 H\n0.991265 0.155225 0.680730 H\n0.491265 0.344775 0.680730 H\n0.991265 0.155225 0.819270 H\n0.508735 0.655225 0.180730 H\n0.008735 0.844775 0.319270 H\n0.678272 0.595304 0.250000 H\n0.178272 0.904696 0.250000 H\n0.321728 0.404696 0.750000 H\n0.821728 0.095304 0.750000 H\n0.524028 0.378411 0.324365 H\n0.024028 0.121589 0.175635 H\n0.475972 0.621589 0.824365 H\n0.975972 0.878411 0.675635 H\n0.475972 0.621589 0.675635 H\n0.975972 0.878411 0.824365 H\n0.524028 0.378411 0.175635 H\n0.024028 0.121589 0.324365 H\n0.345869 0.443862 0.250000 H\n0.845869 0.056138 0.250000 H\n0.654131 0.556138 0.750000 H\n0.154131 0.943862 0.750000 H\n0.500000 0.000000 0.000000 Pb\n0.000000 0.500000 0.500000 Pb\n0.500000 0.000000 0.500000 Pb\n0.000000 0.500000 0.000000 Pb\n0.481065 0.437748 0.250000 C\n0.981065 0.062252 0.250000 C\n0.518935 0.562252 0.750000 C\n0.018935 0.937748 0.750000 C\n0.466971 0.018115 0.250000 Br\n0.966971 0.481885 0.250000 Br\n0.533029 0.981885 0.750000 Br\n0.033029 0.518115 0.750000 Br\n0.795776 0.788953 0.029360 Br\n0.295776 0.711047 0.470640 Br\n0.204224 0.211047 0.529360 Br\n0.704224 0.288953 0.970640 Br\n0.204224 0.211047 0.970640 Br\n0.704224 0.288953 0.529360 Br\n0.795776 0.788953 0.470640 Br\n0.295776 0.711047 0.029360 Br\n0.549135 0.596250 0.250000 N\n0.049135 0.903750 0.250000 N\n0.450865 0.403750 0.750000 N\n0.950865 0.096250 0.750000 N\n",
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"formula_full": "H24 Pb4 C4 Br12 N4",
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{
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{
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"structure_string": "Mg1 Fe10 O9 F11\n1.0\n4.872623 -0.219751 0.000000\n-0.219580 4.891038 0.000000\n0.000000 0.000000 15.427484\nMg Fe O F\n1 10 9 11\ndirect\n0.015064 0.517177 0.700000 Mg\n0.973038 0.991022 0.999765 Fe\n0.984140 0.994176 0.200000 Fe\n0.973038 0.991022 0.400235 Fe\n0.062528 0.019998 0.595832 Fe\n0.062528 0.019998 0.804168 Fe\n0.481719 0.495586 0.103040 Fe\n0.471023 0.480198 0.488281 Fe\n0.481719 0.495586 0.296960 Fe\n0.497716 0.543636 0.700000 Fe\n0.471023 0.480198 0.911719 Fe\n0.244424 0.855849 0.700000 O\n0.271286 0.295495 0.005992 O\n0.279350 0.295847 0.200000 O\n0.271286 0.295495 0.394008 O\n0.282741 0.377973 0.594698 O\n0.282741 0.377973 0.805302 O\n0.688871 0.683233 0.002426 O\n0.684747 0.693053 0.200000 O\n0.688871 0.683233 0.397574 O\n0.173398 0.807111 0.101684 F\n0.173398 0.807111 0.298316 F\n0.211965 0.814474 0.486404 F\n0.211965 0.814474 0.913596 F\n0.773190 0.672717 0.598769 F\n0.773190 0.672717 0.801231 F\n0.786101 0.176809 0.101547 F\n0.773146 0.177396 0.494631 F\n0.786101 0.176809 0.298453 F\n0.773146 0.177396 0.905369 F\n0.785436 0.185678 0.700000 F\n",
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{
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"structure_string": "Zn18 S18\n1.0\n1.926980 -3.337627 0.000000\n1.926980 3.337627 0.000000\n0.000000 0.000000 56.689445\nZn S\n18 18\ndirect\n0.000000 0.000000 0.166668 Zn\n0.666667 0.333333 0.277774 Zn\n0.000000 0.000000 0.388891 Zn\n0.333333 0.666667 0.333344 Zn\n0.333333 0.666667 0.055561 Zn\n0.333333 0.666667 0.611125 Zn\n0.666667 0.333333 0.111113 Zn\n0.000000 0.000000 0.000013 Zn\n0.666667 0.333333 0.444443 Zn\n0.333333 0.666667 0.222217 Zn\n0.000000 0.000000 0.555558 Zn\n0.000000 0.000000 0.722219 Zn\n0.666667 0.333333 0.777792 Zn\n0.666667 0.333333 0.944439 Zn\n0.333333 0.666667 0.833333 Zn\n0.666667 0.333333 0.666662 Zn\n0.333333 0.666667 0.499996 Zn\n0.000000 0.000000 0.888886 Zn\n0.666667 0.333333 0.708298 S\n0.333333 0.666667 0.874999 S\n0.333333 0.666667 0.541634 S\n0.000000 0.000000 0.041668 S\n0.666667 0.333333 0.486107 S\n0.000000 0.000000 0.930522 S\n0.000000 0.000000 0.597260 S\n0.666667 0.333333 0.152779 S\n0.333333 0.666667 0.097228 S\n0.666667 0.333333 0.986143 S\n0.666667 0.333333 0.819445 S\n0.000000 0.000000 0.430557 S\n0.333333 0.666667 0.263854 S\n0.333333 0.666667 0.652775 S\n0.333333 0.666667 0.374996 S\n0.000000 0.000000 0.763923 S\n0.666667 0.333333 0.319476 S\n0.000000 0.000000 0.208330 S\n",
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{
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"structure_string": "Li3 Ru1 F6\n1.0\n0.000000 3.946324 3.946324\n3.946324 0.000000 3.946324\n3.946324 3.946324 0.000000\nLi Ru F\n3 1 6\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ru\n0.253126 0.253126 0.746874 F\n0.253126 0.746874 0.746874 F\n0.746874 0.746874 0.253126 F\n0.253126 0.746874 0.253126 F\n0.746874 0.253126 0.746874 F\n0.746874 0.253126 0.253126 F\n",
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{
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"updated_at": "2021-11-28T01:38:07.074000Z",
"spacegroup": 223
},
{
"id": "mp-1189085",
"created_at": "2022-09-04T14:47:25.061116Z",
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"formula_full": "Er10 Tl6",
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"updated_at": "2021-11-28T01:38:04.672000Z",
"spacegroup": 140
}
]
}