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{
"id": "mp-758854",
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{
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{
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"structure_string": "La1 Sm1 Ir2\n1.0\n0.000000 3.556818 3.556818\n3.556818 0.000000 3.556818\n3.556818 3.556818 0.000000\nLa Sm Ir\n1 1 2\ndirect\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Sm\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
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{
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"structure_string": "Hf8 In4 Ni8\n1.0\n7.201666 0.000000 0.000000\n0.000000 7.201666 0.000000\n0.000000 0.000000 6.550820\nHf In Ni\n8 4 8\ndirect\n0.174551 0.174551 0.000000 Hf\n0.825449 0.825449 0.000000 Hf\n0.325449 0.674551 0.500000 Hf\n0.674551 0.325449 0.500000 Hf\n0.657983 0.342017 0.000000 Hf\n0.342017 0.657983 0.000000 Hf\n0.842017 0.842017 0.500000 Hf\n0.157983 0.157983 0.500000 Hf\n0.500000 0.000000 0.250000 In\n0.000000 0.500000 0.250000 In\n0.000000 0.500000 0.750000 In\n0.500000 0.000000 0.750000 In\n0.373996 0.373996 0.270386 Ni\n0.626004 0.626004 0.270386 Ni\n0.126004 0.873996 0.229614 Ni\n0.873996 0.126004 0.229614 Ni\n0.626004 0.626004 0.729614 Ni\n0.373996 0.373996 0.729614 Ni\n0.126004 0.873996 0.770386 Ni\n0.873996 0.126004 0.770386 Ni\n",
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{
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"structure_string": "Al4 Si4 O14\n1.0\n3.869473 3.485725 0.000000\n-3.869473 3.485725 0.000000\n0.000000 3.477845 8.833731\nAl Si O\n4 4 14\ndirect\n0.398541 0.250341 0.977895 Al\n0.749659 0.601459 0.522105 Al\n0.250341 0.398541 0.477895 Al\n0.601459 0.749659 0.022105 Al\n0.487250 0.990606 0.704803 Si\n0.990606 0.487250 0.204803 Si\n0.009394 0.512750 0.795197 Si\n0.512750 0.009394 0.295197 Si\n0.136922 0.290159 0.892264 O\n0.483618 0.300108 0.603926 O\n0.815710 0.184290 0.250000 O\n0.709841 0.863078 0.607736 O\n0.550531 0.012545 0.866211 O\n0.699892 0.516382 0.896074 O\n0.012545 0.550531 0.366211 O\n0.987455 0.449469 0.633789 O\n0.300108 0.483618 0.103926 O\n0.449469 0.987455 0.133789 O\n0.290159 0.136922 0.392264 O\n0.184290 0.815710 0.750000 O\n0.516382 0.699892 0.396074 O\n0.863078 0.709841 0.107736 O\n",
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"density": 3.095757700527042,
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"volume": 238.29729237973908,
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"formula_full": "Al4 Si4 O14",
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{
"id": "mp-1216439",
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"structure_string": "V6 Co1 Ni1\n1.0\n4.651148 0.000000 0.000000\n0.000000 4.651148 0.000000\n0.000000 0.000000 4.651148\nV Co Ni\n6 1 1\ndirect\n0.000000 0.500000 0.749704 V\n0.500000 0.250296 0.000000 V\n0.749704 0.000000 0.500000 V\n0.000000 0.500000 0.250296 V\n0.500000 0.749704 0.000000 V\n0.250296 0.000000 0.500000 V\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Ni\n",
"nsites": 8,
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"formula_full": "V6 Co1 Ni1",
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{
"id": "mp-1018739",
"created_at": "2022-09-04T14:48:25.195680Z",
"structure_string": "K2 Mn2 Bi2\n1.0\n4.787538 0.000000 0.000000\n0.000000 4.787538 0.000000\n0.000000 0.000000 8.465375\nK Mn Bi\n2 2 2\ndirect\n0.000000 0.500000 0.345341 K\n0.500000 0.000000 0.654659 K\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.805397 Bi\n0.500000 0.000000 0.194603 Bi\n",
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"formula_full": "K2 Mn2 Bi2",
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{
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"structure_string": "Ca2 H1 I2\n1.0\n4.833255 0.000000 0.000000\n0.000000 4.833255 0.000000\n0.000000 0.000000 14.622901\nCa H I\n2 1 2\ndirect\n0.500000 0.500000 0.141723 Ca\n0.500000 0.500000 0.858277 Ca\n0.500000 0.500000 0.000000 H\n0.500000 0.500000 0.669244 I\n0.500000 0.500000 0.330756 I\n",
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{
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"structure_string": "Y1 Mg1 Cu1\n1.0\n0.000000 3.392834 3.392834\n3.392834 0.000000 3.392834\n3.392834 3.392834 0.000000\nY Mg Cu\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Y\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Cu\n",
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{
"id": "mp-1222845",
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"structure_string": "Li2 Ti4 Ni1 P4 O20\n1.0\n6.453449 0.000000 0.000000\n-0.089893 7.333549 0.000000\n-0.015858 -0.022654 7.478465\nLi Ti Ni P O\n2 4 1 4 20\ndirect\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.261221 0.728379 0.840034 Ti\n0.755333 0.214595 0.669625 Ti\n0.738779 0.271621 0.159966 Ti\n0.244667 0.785405 0.330375 Ti\n0.500000 0.500000 0.500000 Ni\n0.751393 0.624550 0.873083 P\n0.246132 0.126486 0.624254 P\n0.248607 0.375450 0.126917 P\n0.753868 0.873514 0.375746 P\n0.557072 0.747784 0.369514 O\n0.441910 0.255884 0.129198 O\n0.442928 0.252216 0.630486 O\n0.558090 0.744116 0.870802 O\n0.753872 0.506844 0.042729 O\n0.249578 0.017158 0.447142 O\n0.246128 0.493156 0.957271 O\n0.750422 0.982842 0.552858 O\n0.264425 0.646689 0.615369 O\n0.768032 0.159841 0.890545 O\n0.735575 0.353311 0.384631 O\n0.231968 0.840159 0.109455 O\n0.945546 0.747432 0.863534 O\n0.057080 0.254455 0.622374 O\n0.054454 0.252568 0.136466 O\n0.942920 0.745545 0.377626 O\n0.743457 0.497655 0.700891 O\n0.238680 0.999021 0.786691 O\n0.256543 0.502345 0.299109 O\n0.761320 0.000979 0.213309 O\n",
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{
"id": "mp-556529",
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"structure_string": "Cs8 Mn4 Bi8 S20\n1.0\n4.190428 0.000000 0.000000\n0.000000 16.041033 0.000000\n0.000000 0.000000 18.472093\nCs Mn Bi S\n8 4 8 20\ndirect\n0.250000 0.507347 0.123588 Cs\n0.750000 0.537194 0.383191 Cs\n0.250000 0.962806 0.883191 Cs\n0.750000 0.992653 0.623588 Cs\n0.750000 0.492653 0.876412 Cs\n0.750000 0.037194 0.116809 Cs\n0.250000 0.462806 0.616809 Cs\n0.250000 0.007347 0.376412 Cs\n0.750000 0.791696 0.354444 Mn\n0.750000 0.291696 0.145556 Mn\n0.250000 0.208304 0.645556 Mn\n0.250000 0.708304 0.854444 Mn\n0.250000 0.251939 0.983553 Bi\n0.750000 0.248061 0.483553 Bi\n0.750000 0.708549 0.697846 Bi\n0.750000 0.748061 0.016447 Bi\n0.250000 0.791451 0.197846 Bi\n0.750000 0.208549 0.802154 Bi\n0.250000 0.751939 0.516447 Bi\n0.250000 0.291451 0.302154 Bi\n0.250000 0.108581 0.743619 S\n0.250000 0.364012 0.438811 S\n0.250000 0.864012 0.061189 S\n0.750000 0.891419 0.256381 S\n0.750000 0.391419 0.243619 S\n0.750000 0.787605 0.843796 S\n0.250000 0.317182 0.851411 S\n0.250000 0.712395 0.343796 S\n0.750000 0.682818 0.148589 S\n0.250000 0.817182 0.648589 S\n0.250000 0.141355 0.529289 S\n0.250000 0.212395 0.156204 S\n0.750000 0.287605 0.656204 S\n0.750000 0.858645 0.470711 S\n0.750000 0.635988 0.561189 S\n0.250000 0.641355 0.970711 S\n0.250000 0.608581 0.756381 S\n0.750000 0.135988 0.938811 S\n0.750000 0.182818 0.351411 S\n0.750000 0.358645 0.029289 S\n",
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{
"id": "mp-1042691",
"created_at": "2022-09-04T14:48:25.222184Z",
"structure_string": "Cu3 Sb4 O12\n1.0\n-3.849683 3.849683 3.849683\n3.849683 -3.849683 3.849683\n3.849683 3.849683 -3.849683\nCu Sb O\n3 4 12\ndirect\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.500000 Sb\n0.000000 0.500000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.000000 0.000000 Sb\n0.314185 0.814842 0.129027 O\n0.685815 0.185158 0.870973 O\n0.685815 0.814842 0.500658 O\n0.870973 0.685815 0.185158 O\n0.814842 0.129027 0.314185 O\n0.185158 0.499342 0.314185 O\n0.499342 0.314185 0.185158 O\n0.185158 0.870973 0.685815 O\n0.314185 0.185158 0.499342 O\n0.129027 0.314185 0.814842 O\n0.814842 0.500658 0.685815 O\n0.500658 0.685815 0.814842 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Cu",
"Sb",
"O"
],
"chemical_system": "Cu-O-Sb",
"density": 6.328038123002108,
"density_atomic": 0.08325660585202492,
"volume": 228.21011985246443,
"volume_molar": 7.2332287610947965,
"formula_full": "Cu3 Sb4 O12",
"formula_reduced": "Cu3(SbO3)4",
"formula_anonymous": "A3B4C12",
"energy": -117.29366903,
"energy_per_atom": -6.173351001578948,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.04966903,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.611251,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:42.401000Z",
"spacegroup": 204
}
]
}