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{
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{
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{
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"structure_string": "Ti1 Zn1 Ir2\n1.0\n0.000000 3.067706 3.067706\n3.067706 0.000000 3.067706\n3.067706 3.067706 0.000000\nTi Zn Ir\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Zn\n0.750000 0.750000 0.750000 Ir\n0.250000 0.250000 0.250000 Ir\n",
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{
"id": "mp-560905",
"created_at": "2022-09-04T14:39:08.740551Z",
"structure_string": "Na4 Np2 H4 C6 O18\n1.0\n6.951845 0.000000 0.000000\n3.059875 7.871972 0.000000\n2.846706 1.081021 8.218087\nNa Np H C O\n4 2 4 6 18\ndirect\n0.510358 0.618060 0.790043 Na\n0.489642 0.381940 0.209957 Na\n0.364251 0.037465 0.821097 Na\n0.635749 0.962535 0.178903 Na\n0.966995 0.836530 0.725780 Np\n0.033005 0.163470 0.274220 Np\n0.694924 0.647614 0.409493 H\n0.305076 0.352386 0.590507 H\n0.681090 0.791718 0.500726 H\n0.318910 0.208282 0.499274 H\n0.299060 0.777452 0.156820 C\n0.700940 0.222548 0.843180 C\n0.776932 0.269726 0.655767 C\n0.223068 0.730274 0.344233 C\n0.084239 0.444812 0.934303 C\n0.915761 0.555188 0.065697 C\n0.886480 0.139122 0.576840 O\n0.276680 0.188289 0.299655 O\n0.730482 0.422373 0.594824 O\n0.794641 0.137979 0.245001 O\n0.381605 0.659889 0.069489 O\n0.849096 0.715055 0.022623 O\n0.205359 0.862021 0.754999 O\n0.723320 0.811711 0.700345 O\n0.272784 0.937749 0.106041 O\n0.113520 0.860878 0.423160 O\n0.269518 0.577627 0.405176 O\n0.857470 0.475410 0.205630 O\n0.727216 0.062251 0.893959 O\n0.618395 0.340111 0.930511 O\n0.359356 0.228334 0.588968 O\n0.640644 0.771666 0.411032 O\n0.150904 0.284945 0.977377 O\n0.142530 0.524590 0.794370 O\n",
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"spacegroup": 2
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{
"id": "mp-771711",
"created_at": "2022-09-04T14:39:08.733764Z",
"structure_string": "Li4 V3 Co1 O8\n1.0\n2.974759 5.165261 0.000000\n-2.974759 5.165261 0.000000\n0.000000 3.430300 4.883118\nLi V Co O\n4 3 1 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 V\n0.500000 0.500000 0.000000 V\n0.000000 0.500000 0.000000 V\n0.000000 0.000000 0.000000 Co\n0.739978 0.739978 0.766542 O\n0.261150 0.726930 0.770600 O\n0.246363 0.246363 0.774714 O\n0.260022 0.260022 0.233458 O\n0.726930 0.261150 0.770600 O\n0.738850 0.273070 0.229400 O\n0.753637 0.753637 0.225286 O\n0.273070 0.738850 0.229400 O\n",
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"elements": [
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],
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"formula_full": "Li4 V3 Co1 O8",
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{
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{
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"structure_string": "Ce2 Pt2\n1.0\n1.927707 -5.548803 0.000000\n1.927707 5.548803 0.000000\n0.000000 0.000000 4.428339\nCe Pt\n2 2\ndirect\n0.863613 0.136387 0.250000 Ce\n0.136387 0.863613 0.750000 Ce\n0.594710 0.405290 0.250000 Pt\n0.405290 0.594710 0.750000 Pt\n",
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{
"id": "mp-1177566",
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"structure_string": "Li3 Ti2 Nb1 O6\n1.0\n1.465750 6.634715 0.000000\n-1.465750 6.634715 0.000000\n0.000000 1.785111 5.835551\nLi Ti Nb O\n3 2 1 6\ndirect\n0.500000 0.500000 0.500000 Li\n0.168499 0.168499 0.175751 Li\n0.831501 0.831501 0.824249 Li\n0.158481 0.158481 0.681685 Ti\n0.841519 0.841519 0.318315 Ti\n0.500000 0.500000 0.000000 Nb\n0.671504 0.671504 0.906005 O\n0.325064 0.325064 0.562677 O\n0.328496 0.328496 0.093995 O\n0.000926 0.000926 0.264164 O\n0.999074 0.999074 0.735836 O\n0.674936 0.674936 0.437323 O\n",
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{
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{
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{
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{
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"structure_string": "Sm1 Mn8 Ni4\n1.0\n0.000000 0.000000 4.835935\n-4.229795 4.229795 2.417967\n-4.229795 -4.229795 2.417967\nSm Mn Ni\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Sm\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.761264 0.238736 Mn\n0.500000 0.238736 0.761264 Mn\n0.738736 0.761264 0.761264 Mn\n0.261264 0.238736 0.238736 Mn\n0.000000 0.349190 0.650810 Ni\n0.000000 0.650810 0.349190 Ni\n0.650810 0.349190 0.349190 Ni\n0.349190 0.650810 0.650810 Ni\n",
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.33334647,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 2.7702156,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.154000Z",
"spacegroup": 139
}
]
}