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{
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{
"id": "mp-973992",
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{
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},
{
"id": "mp-1174867",
"created_at": "2022-09-04T14:45:16.630839Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n3.034642 0.000000 0.000000\n0.143326 5.063753 0.000000\n0.895226 0.747688 14.362447\nLi Mn Co O\n7 2 3 12\ndirect\n0.000000 0.000000 0.000000 Li\n0.503116 0.834954 0.167697 Li\n0.007050 0.670435 0.333791 Li\n0.500000 0.500000 0.500000 Li\n0.992950 0.329565 0.666209 Li\n0.496884 0.165046 0.832303 Li\n0.000000 0.000000 0.500000 Li\n0.004233 0.670102 0.831165 Mn\n0.995767 0.329898 0.168835 Mn\n0.500000 0.500000 0.000000 Co\n0.509561 0.162215 0.342137 Co\n0.490439 0.837785 0.657863 Co\n0.538493 0.814390 0.918487 O\n0.987287 0.643717 0.083476 O\n0.524658 0.467290 0.254545 O\n0.032299 0.323649 0.410659 O\n0.500639 0.133949 0.592456 O\n0.024007 0.982047 0.747945 O\n0.461507 0.185610 0.081513 O\n0.975993 0.017953 0.252055 O\n0.499361 0.866051 0.407544 O\n0.967701 0.676351 0.589341 O\n0.475342 0.532710 0.745455 O\n0.012713 0.356283 0.916524 O\n",
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"formula_full": "Li7 Mn2 Co3 O12",
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{
"id": "mp-758744",
"created_at": "2022-09-04T14:45:16.631469Z",
"structure_string": "Li4 Cr6 O12\n1.0\n2.553235 4.421661 0.000000\n-2.553235 4.421661 0.000000\n0.000000 3.006189 9.904952\nLi Cr O\n4 6 12\ndirect\n0.903969 0.090468 0.258489 Li\n0.737905 0.578495 0.759848 Li\n0.090468 0.903969 0.758489 Li\n0.578495 0.737905 0.259848 Li\n0.665285 0.839224 0.995476 Cr\n0.495679 0.330737 0.509836 Cr\n0.004427 0.168532 0.995379 Cr\n0.839224 0.665285 0.495476 Cr\n0.330737 0.495679 0.009836 Cr\n0.168532 0.004427 0.495379 Cr\n0.024499 0.553960 0.894591 O\n0.202195 0.704284 0.393602 O\n0.811373 0.944171 0.604649 O\n0.643132 0.473040 0.105208 O\n0.376523 0.855981 0.894102 O\n0.553960 0.024499 0.394591 O\n0.111562 0.306196 0.605724 O\n0.944171 0.811374 0.104649 O\n0.704284 0.202195 0.893602 O\n0.855981 0.376523 0.394102 O\n0.473040 0.643132 0.605208 O\n0.306196 0.111562 0.105724 O\n",
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"formula_full": "Li4 Cr6 O12",
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"spacegroup": 9
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{
"id": "mp-973343",
"created_at": "2022-09-04T14:45:16.639241Z",
"structure_string": "Li2 Mg1 Hg1\n1.0\n0.000000 3.310130 3.310130\n3.310130 0.000000 3.310130\n3.310130 3.310130 0.000000\nLi Mg Hg\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Hg\n",
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{
"id": "mp-1105755",
"created_at": "2022-09-04T14:45:16.641457Z",
"structure_string": "Nd10 Tl6\n1.0\n0.000000 0.000000 -6.358232\n-6.301270 -6.301270 -3.179116\n-6.301270 6.301270 -3.179116\nNd Tl\n10 6\ndirect\n0.217420 0.696473 0.868688 Nd\n0.782580 0.303527 0.131312 Nd\n0.282580 0.131312 0.303527 Nd\n0.717420 0.868688 0.696473 Nd\n0.086108 0.131312 0.696473 Nd\n0.913892 0.868688 0.303527 Nd\n0.586108 0.696473 0.131312 Nd\n0.413892 0.303527 0.868688 Nd\n0.750000 0.500000 0.500000 Nd\n0.250000 0.500000 0.500000 Nd\n0.659956 0.180088 0.500000 Tl\n0.340044 0.819912 0.500000 Tl\n0.840044 0.500000 0.819912 Tl\n0.159956 0.500000 0.180088 Tl\n0.250000 0.000000 0.000000 Tl\n0.750000 0.000000 0.000000 Tl\n",
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{
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{
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"structure_string": "Li1 Zn2 Au1\n1.0\n0.000000 3.131278 3.131278\n3.131278 0.000000 3.131278\n3.131278 3.131278 0.000000\nLi Zn Au\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n0.500000 0.500000 0.500000 Au\n",
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{
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"structure_string": "Sb4 P8 O28\n1.0\n5.282438 0.000000 0.000000\n0.000000 8.980443 0.000000\n0.000000 6.172316 12.436441\nSb P O\n4 8 28\ndirect\n0.238960 0.268648 0.972423 Sb\n0.738960 0.731352 0.527577 Sb\n0.261040 0.268648 0.472423 Sb\n0.761040 0.731352 0.027577 Sb\n0.750716 0.173144 0.858711 P\n0.234764 0.692078 0.379136 P\n0.250716 0.826856 0.641289 P\n0.265236 0.692078 0.879136 P\n0.734764 0.307922 0.120864 P\n0.749284 0.173144 0.358711 P\n0.765236 0.307922 0.620864 P\n0.249284 0.826856 0.141289 P\n0.019258 0.242725 0.855999 O\n0.544633 0.288742 0.865929 O\n0.665174 0.472750 0.614388 O\n0.951166 0.687764 0.404634 O\n0.278328 0.828872 0.256295 O\n0.283187 0.006233 0.058141 O\n0.389206 0.760209 0.444434 O\n0.165174 0.527250 0.885612 O\n0.044633 0.711258 0.634071 O\n0.519258 0.757275 0.644001 O\n0.889206 0.239791 0.055566 O\n0.783187 0.993767 0.441859 O\n0.548834 0.687764 0.904634 O\n0.778328 0.171128 0.243705 O\n0.221672 0.828872 0.756295 O\n0.451166 0.312236 0.095366 O\n0.216813 0.006233 0.558141 O\n0.110794 0.760209 0.944434 O\n0.480742 0.242725 0.355999 O\n0.955367 0.288742 0.365929 O\n0.834826 0.472750 0.114388 O\n0.610794 0.239791 0.555566 O\n0.716813 0.993767 0.941859 O\n0.721672 0.171128 0.743705 O\n0.048834 0.312236 0.595366 O\n0.334826 0.527250 0.385612 O\n0.455367 0.711258 0.134071 O\n0.980742 0.757275 0.144001 O\n",
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{
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{
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"structure_string": "Cr2 In6 N6\n1.0\n9.626667 0.001570 0.000000\n-4.811905 8.282243 0.000000\n0.000000 0.000000 3.546182\nCr In N\n2 6 6\ndirect\n0.667435 0.335224 0.750000 Cr\n0.332565 0.664776 0.250000 Cr\n0.978469 0.658579 0.250000 In\n0.680415 0.025639 0.250000 In\n0.345066 0.317098 0.250000 In\n0.021531 0.341421 0.750000 In\n0.319585 0.974361 0.750000 In\n0.654934 0.682902 0.750000 In\n0.868378 0.477016 0.750000 N\n0.605975 0.132683 0.750000 N\n0.527248 0.395699 0.750000 N\n0.131622 0.522984 0.250000 N\n0.394025 0.867317 0.250000 N\n0.472752 0.604301 0.250000 N\n",
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{
"id": "mp-753178",
"created_at": "2022-09-04T14:45:16.694973Z",
"structure_string": "Li1 Fe2 C3 O9\n1.0\n4.983600 0.000000 0.000000\n0.000000 5.873776 0.000000\n0.000000 1.921725 5.771175\nLi Fe C O\n1 2 3 9\ndirect\n0.500000 0.225604 0.189634 Li\n0.000000 0.077420 0.910587 Fe\n0.500000 0.408517 0.603047 Fe\n0.000000 0.539863 0.864118 C\n0.000000 0.149852 0.449170 C\n0.500000 0.757189 0.242545 C\n0.000000 0.737029 0.900626 O\n0.000000 0.110950 0.255903 O\n0.222444 0.420816 0.852597 O\n0.223340 0.163541 0.558216 O\n0.500000 0.764843 0.456528 O\n0.500000 0.945792 0.068264 O\n0.500000 0.536811 0.236375 O\n0.777556 0.420816 0.852597 O\n0.776660 0.163541 0.558216 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"Fe",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O",
"density": 2.935607661248986,
"density_atomic": 0.08879049104519231,
"volume": 168.9370091710085,
"volume_molar": 6.782416325341493,
"formula_full": "Li1 Fe2 C3 O9",
"formula_reduced": "LiFe2(CO3)3",
"formula_anonymous": "AB2C3D9",
"energy": -117.04698974,
"energy_per_atom": -7.8031326493333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.35198974,
"band_gap": 1.1123,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.9998742,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.164000Z",
"spacegroup": 6
}
]
}