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{
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{
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"formula_full": "Li1 Mn3 O6",
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{
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"structure_string": "Li4 Mn2 Co2 O8\n1.0\n2.990767 -0.107682 0.081796\n-1.582348 2.617283 0.165744\n2.104599 -2.713612 19.449802\nLi Mn Co O\n4 2 2 8\ndirect\n0.124595 0.873044 0.624646 Li\n0.632511 0.378853 0.125478 Li\n0.873312 0.131238 0.372480 Li\n0.372361 0.615457 0.877682 Li\n0.749298 0.244726 0.751238 Mn\n0.498526 0.499846 0.498269 Mn\n0.000547 0.000311 0.001608 Co\n0.251443 0.754978 0.248943 Co\n0.827853 0.152273 0.556769 O\n0.420606 0.592837 0.692646 O\n0.077812 0.895976 0.809663 O\n0.169484 0.849146 0.439809 O\n0.329707 0.706801 0.058104 O\n0.922046 0.050851 0.192249 O\n0.580607 0.460773 0.305584 O\n0.669292 0.292891 0.944833 O\n",
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{
"id": "mp-1042613",
"created_at": "2022-09-04T14:44:24.104153Z",
"structure_string": "Y2 W6 O16\n1.0\n5.856264 0.000000 0.000000\n0.000000 5.446926 0.000000\n0.000000 5.032704 9.748692\nY W O\n2 6 16\ndirect\n0.673775 0.500000 0.750000 Y\n0.326225 0.500000 0.250000 Y\n0.341139 0.000000 0.750000 W\n0.658861 0.000000 0.250000 W\n0.150779 0.754413 0.498135 W\n0.150779 0.245587 0.001865 W\n0.849221 0.245587 0.501865 W\n0.849221 0.754413 0.998135 W\n0.358707 0.200163 0.857985 O\n0.358707 0.799837 0.642015 O\n0.641293 0.799837 0.142015 O\n0.641293 0.200163 0.357985 O\n0.892851 0.701087 0.381402 O\n0.892851 0.298913 0.118598 O\n0.107149 0.298913 0.618598 O\n0.107149 0.701087 0.881402 O\n0.596233 0.739966 0.870172 O\n0.596233 0.260034 0.629828 O\n0.403767 0.260034 0.129828 O\n0.403767 0.739966 0.370172 O\n0.888126 0.183451 0.897349 O\n0.111874 0.816549 0.102651 O\n0.888126 0.816549 0.602651 O\n0.111874 0.183451 0.397349 O\n",
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{
"id": "mp-1100722",
"created_at": "2022-09-04T14:41:01.209757Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.891533 0.000000 0.000000\n0.000000 10.297211 0.000000\n0.000000 3.543176 9.704533\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.002932 0.728134 Li\n0.500000 0.997068 0.271866 Li\n0.000000 0.753352 0.748277 Li\n0.000000 0.749880 0.261224 Li\n0.500000 0.504296 0.738849 Li\n0.500000 0.495704 0.261151 Li\n0.000000 0.250120 0.738776 Li\n0.000000 0.246648 0.251723 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.749712 0.005851 Co\n0.500000 0.764889 0.508016 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.250288 0.994149 Co\n0.500000 0.235111 0.491984 Co\n0.500000 0.104718 0.886342 O\n0.500000 0.139106 0.374605 O\n0.000000 0.869009 0.899121 O\n0.000000 0.864214 0.381525 O\n0.500000 0.613829 0.886699 O\n0.500000 0.608366 0.393389 O\n0.000000 0.358081 0.882034 O\n0.000000 0.380713 0.394784 O\n0.500000 0.860894 0.625395 O\n0.500000 0.895282 0.113658 O\n0.000000 0.619287 0.605216 O\n0.000000 0.641919 0.117966 O\n0.500000 0.391634 0.606611 O\n0.500000 0.386171 0.113301 O\n0.000000 0.135786 0.618475 O\n0.000000 0.130991 0.100879 O\n",
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"spacegroup": 10
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{
"id": "mp-1175834",
"created_at": "2022-09-04T14:45:39.359356Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.831133 0.000000 0.000000\n-2.879551 -5.106718 0.000000\n-2.817220 1.313555 -9.506944\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.500000 0.000000 Li\n0.527625 0.277006 0.270067 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.518848 0.763369 0.260990 Li\n0.500000 0.500000 0.500000 Li\n0.481152 0.236631 0.739010 Li\n0.472375 0.722994 0.729933 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.006558 0.753520 0.255292 Co\n0.993442 0.246480 0.744708 Co\n0.998873 0.255012 0.266489 Co\n0.000000 0.000000 0.500000 Co\n0.001127 0.744988 0.733511 Co\n0.211862 0.112706 0.869742 O\n0.214040 0.852004 0.112443 O\n0.227508 0.623909 0.357858 O\n0.237067 0.625459 0.883274 O\n0.215028 0.350579 0.112553 O\n0.247544 0.133559 0.383069 O\n0.232526 0.877675 0.624916 O\n0.212543 0.337920 0.623692 O\n0.788138 0.887294 0.130258 O\n0.787457 0.662080 0.376308 O\n0.772492 0.376091 0.642142 O\n0.762933 0.374541 0.116726 O\n0.767474 0.122325 0.375084 O\n0.752456 0.866441 0.616931 O\n0.784972 0.649421 0.887447 O\n0.785960 0.147996 0.887557 O\n",
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{
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{
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{
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"structure_string": "Mn2 Cu4 Si2 Se8\n1.0\n0.000000 0.000000 -6.566896\n0.000000 -6.783268 0.000000\n-7.943950 0.000000 0.000000\nMn Cu Si Se\n2 4 2 8\ndirect\n0.510236 0.348828 0.000000 Mn\n0.010236 0.651172 0.500000 Mn\n0.515371 0.824115 0.756188 Cu\n0.015371 0.175885 0.743812 Cu\n0.015371 0.175885 0.256188 Cu\n0.515371 0.824115 0.243812 Cu\n0.998625 0.673395 0.000000 Si\n0.498625 0.326605 0.500000 Si\n0.895701 0.347514 0.000000 Se\n0.395701 0.652486 0.500000 Se\n0.882040 0.837899 0.762200 Se\n0.382040 0.162101 0.737800 Se\n0.382040 0.162101 0.262200 Se\n0.882040 0.837899 0.237800 Se\n0.353117 0.685751 0.000000 Se\n0.853117 0.314249 0.500000 Se\n",
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{
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"structure_string": "Li2 Fe2 Si4 O12\n1.0\n3.677453 3.723665 0.000000\n-3.677453 3.723665 0.000000\n0.000000 3.578380 10.016861\nLi Fe Si O\n2 2 4 12\ndirect\n0.843629 0.650427 0.331737 Li\n0.650427 0.843629 0.831737 Li\n0.752212 0.032193 0.506405 Fe\n0.032192 0.752212 0.006405 Fe\n0.002273 0.339798 0.831642 Si\n0.590648 0.449386 0.662830 Si\n0.449386 0.590648 0.162830 Si\n0.339798 0.002273 0.331642 Si\n0.956640 0.628789 0.864344 O\n0.613253 0.759866 0.663689 O\n0.389917 0.690623 0.014518 O\n0.759866 0.613253 0.163689 O\n0.971291 0.108602 0.966678 O\n0.772829 0.271149 0.757770 O\n0.690623 0.389917 0.514518 O\n0.290353 0.328595 0.730349 O\n0.328595 0.290353 0.230349 O\n0.108602 0.971291 0.466678 O\n0.628789 0.956640 0.364344 O\n0.271149 0.772829 0.257770 O\n",
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"elements": [
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],
"chemical_system": "Fe-Li-O-Si",
"density": 2.6022201501701545,
"density_atomic": 0.07290387608778717,
"volume": 274.3338361861173,
"volume_molar": 8.2603848837179,
"formula_full": "Li2 Fe2 Si4 O12",
"formula_reduced": "LiFe(SiO3)2",
"formula_anonymous": "ABC2D6",
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"energy_uncorrected": -143.67171474,
"band_gap": 3.2793,
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"updated_at": "2021-11-28T01:34:53.947000Z",
"spacegroup": 9
},
{
"id": "mp-1224453",
"created_at": "2022-09-04T14:44:16.522418Z",
"structure_string": "Hf1 Tl2 Fe2 Mo6 O24\n1.0\n8.671148 0.000000 0.000000\n-1.569655 8.530603 0.000000\n-1.500972 -1.837429 8.342966\nHf Tl Fe Mo O\n1 2 2 6 24\ndirect\n0.500000 0.500000 0.000000 Hf\n0.839422 0.839106 0.837618 Tl\n0.160578 0.160894 0.162382 Tl\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.789956 0.351210 0.798204 Mo\n0.804170 0.790600 0.358808 Mo\n0.351383 0.804174 0.784143 Mo\n0.210044 0.648790 0.201796 Mo\n0.195830 0.209400 0.641192 Mo\n0.648617 0.195826 0.215857 Mo\n0.679551 0.504570 0.867210 O\n0.870923 0.676599 0.504602 O\n0.502413 0.871584 0.674483 O\n0.320449 0.495430 0.132790 O\n0.129077 0.323401 0.495398 O\n0.497587 0.128416 0.325517 O\n0.645851 0.185186 0.666425 O\n0.669502 0.647307 0.188897 O\n0.184998 0.666953 0.645171 O\n0.354149 0.814814 0.333575 O\n0.330498 0.352693 0.811103 O\n0.815002 0.333047 0.354829 O\n0.931660 0.446247 0.695481 O\n0.697308 0.930509 0.447963 O\n0.446915 0.701607 0.929232 O\n0.068340 0.553753 0.304519 O\n0.302692 0.069491 0.552037 O\n0.553085 0.298393 0.070768 O\n0.889237 0.293253 0.964378 O\n0.967680 0.890502 0.295311 O\n0.292178 0.967233 0.887146 O\n0.110763 0.706747 0.035622 O\n0.032320 0.109498 0.704689 O\n0.707822 0.032767 0.112854 O\n",
"nsites": 35,
"nelements": 5,
"elements": [
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"Tl",
"Fe",
"Mo",
"O"
],
"chemical_system": "Fe-Hf-Mo-O-Tl",
"density": 4.462792304466219,
"density_atomic": 0.05671412560333393,
"volume": 617.1302057056229,
"volume_molar": 10.618414188591476,
"formula_full": "Hf1 Tl2 Fe2 Mo6 O24",
"formula_reduced": "HfTl2Fe2(MoO4)6",
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"energy": -287.18989319,
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.97789319,
"band_gap": 2.6073,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:35.845000Z",
"spacegroup": 2
},
{
"id": "mp-1218180",
"created_at": "2022-09-04T14:40:41.774940Z",
"structure_string": "Sr1 Nd2 Fe2 O7\n1.0\n-1.963881 1.963881 10.198034\n1.963881 -1.963881 10.198034\n1.963881 1.963881 -10.198034\nSr Nd Fe O\n1 2 2 7\ndirect\n0.684744 0.684744 0.000000 Sr\n0.508495 0.508495 0.000000 Nd\n0.319661 0.319661 0.000000 Nd\n0.902796 0.902796 0.000000 Fe\n0.101463 0.101463 0.000000 Fe\n0.898580 0.398580 0.500000 O\n0.398580 0.898580 0.500000 O\n0.091076 0.591076 0.500000 O\n0.591076 0.091076 0.500000 O\n0.800716 0.800716 0.000000 O\n0.203455 0.203455 0.000000 O\n0.999359 0.999359 0.000000 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
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"Nd",
"Fe",
"O"
],
"chemical_system": "Fe-Nd-O-Sr",
"density": 6.330549216199092,
"density_atomic": 0.07627363816036868,
"volume": 157.32827605219867,
"volume_molar": 7.89544186595398,
"formula_full": "Sr1 Nd2 Fe2 O7",
"formula_reduced": "SrNd2Fe2O7",
"formula_anonymous": "AB2C2D7",
"energy": -95.94736995,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:07.517000Z",
"spacegroup": 107
}
]
}