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{
"id": "mp-1216353",
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{
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{
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},
{
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"structure_string": "Al4 H4 O8\n1.0\n2.888505 0.000000 0.000000\n0.000000 3.718050 0.000000\n0.000000 0.000000 12.392875\nAl H O\n4 4 8\ndirect\n0.250000 0.751133 0.568122 Al\n0.250000 0.748867 0.068122 Al\n0.750000 0.248867 0.431878 Al\n0.750000 0.251133 0.931878 Al\n0.750000 0.575923 0.225243 H\n0.750000 0.924077 0.725243 H\n0.250000 0.424077 0.774757 H\n0.250000 0.075923 0.274757 H\n0.750000 0.751220 0.960733 O\n0.750000 0.748780 0.460733 O\n0.250000 0.248780 0.039267 O\n0.250000 0.251220 0.539267 O\n0.750000 0.758921 0.168549 O\n0.750000 0.741079 0.668549 O\n0.250000 0.241079 0.831451 O\n0.250000 0.258921 0.331451 O\n",
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"formula_full": "Al4 H4 O8",
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{
"id": "mp-761098",
"created_at": "2022-09-04T14:39:28.355671Z",
"structure_string": "Li3 Cu3 P2 O8\n1.0\n5.120946 0.000000 0.000000\n0.061059 5.457863 0.000000\n0.080235 0.200895 6.231095\nLi Cu P O\n3 3 2 8\ndirect\n0.500382 0.156554 0.002341 Li\n0.995835 0.332025 0.249658 Li\n0.499636 0.675121 0.253435 Li\n0.011026 0.764241 0.515286 Cu\n0.544954 0.652516 0.722542 Cu\n0.986663 0.349789 0.729866 Cu\n0.002786 0.841441 0.013167 P\n0.496050 0.179462 0.490635 P\n0.106195 0.108253 0.014182 O\n0.699512 0.835838 0.008153 O\n0.105469 0.689445 0.213992 O\n0.606698 0.323034 0.289837 O\n0.193546 0.186899 0.489694 O\n0.595595 0.909090 0.483416 O\n0.589643 0.289374 0.708411 O\n0.123417 0.706917 0.815386 O\n",
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"volume": 174.15550179777927,
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"formula_full": "Li3 Cu3 P2 O8",
"formula_reduced": "Li3Cu3(PO4)2",
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"energy": -101.6593089,
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"spacegroup": 1
},
{
"id": "mp-861569",
"created_at": "2022-09-04T14:39:28.418644Z",
"structure_string": "Cr2 Sb2 O8\n1.0\n-3.034075 3.129186 4.323912\n3.034075 -3.129186 4.323912\n3.034075 3.129186 -4.323912\nCr Sb O\n2 2 8\ndirect\n0.000000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.194407 0.729420 0.464986 O\n0.760846 0.734239 0.473392 O\n0.760846 0.287454 0.026608 O\n0.764434 0.729420 0.035014 O\n0.235566 0.270580 0.964986 O\n0.239154 0.265761 0.526608 O\n0.239154 0.712546 0.973392 O\n0.805593 0.270580 0.535014 O\n",
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"elements": [
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],
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"density": 4.808524674254512,
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"volume": 164.20808203085863,
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"formula_full": "Cr2 Sb2 O8",
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{
"id": "mp-1111290",
"created_at": "2022-09-04T14:39:28.430914Z",
"structure_string": "Li3 Co1 F6\n1.0\n5.360055 0.000000 0.000000\n2.680028 4.641944 0.000000\n2.680028 1.547314 4.376466\nLi Co 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 Co\n0.243345 0.756655 0.243345 F\n0.756655 0.756655 0.243345 F\n0.756655 0.243345 0.756655 F\n0.756655 0.243345 0.243345 F\n0.243345 0.756655 0.756655 F\n0.243345 0.243345 0.756655 F\n",
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"volume": 108.89117942394037,
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"formula_full": "Li3 Co1 F6",
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{
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"structure_string": "Re6 Ru2\n1.0\n2.776610 -4.809229 0.000000\n2.776610 4.809229 0.000000\n0.000000 0.000000 4.426447\nRe Ru\n6 2\ndirect\n0.164293 0.328586 0.250000 Re\n0.671414 0.835707 0.250000 Re\n0.164293 0.835707 0.250000 Re\n0.835707 0.671414 0.750000 Re\n0.328586 0.164293 0.750000 Re\n0.835707 0.164293 0.750000 Re\n0.333333 0.666667 0.750000 Ru\n0.666667 0.333333 0.250000 Ru\n",
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{
"id": "mp-1176668",
"created_at": "2022-09-04T14:39:28.214289Z",
"structure_string": "Li2 Sn2 P8 O24\n1.0\n4.319714 6.095479 0.000000\n-4.319714 6.095479 0.000000\n0.000000 5.050630 8.999023\nLi Sn P O\n2 2 8 24\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.049970 0.950030 0.250000 Sn\n0.950030 0.049970 0.750000 Sn\n0.701581 0.688244 0.801689 P\n0.264991 0.718591 0.978511 P\n0.281409 0.735009 0.521489 P\n0.688244 0.701581 0.301689 P\n0.311756 0.298419 0.698311 P\n0.718591 0.264991 0.478511 P\n0.735009 0.281409 0.021489 P\n0.298419 0.311756 0.198311 P\n0.806801 0.652310 0.657075 O\n0.296845 0.801752 0.078465 O\n0.466751 0.690455 0.845811 O\n0.096774 0.828741 0.913984 O\n0.873268 0.712263 0.325585 O\n0.231477 0.495255 0.063659 O\n0.801752 0.296845 0.578465 O\n0.171259 0.903226 0.586016 O\n0.504745 0.768523 0.436341 O\n0.652310 0.806801 0.157075 O\n0.309545 0.533249 0.654189 O\n0.287737 0.126732 0.174415 O\n0.712263 0.873268 0.825585 O\n0.690455 0.466751 0.345811 O\n0.347690 0.193199 0.842925 O\n0.495255 0.231477 0.563659 O\n0.828741 0.096774 0.413984 O\n0.198248 0.703155 0.421535 O\n0.768523 0.504745 0.936341 O\n0.126732 0.287737 0.674415 O\n0.903226 0.171259 0.086016 O\n0.533249 0.309545 0.154189 O\n0.703155 0.198248 0.921535 O\n0.193199 0.347690 0.342925 O\n",
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{
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"structure_string": "Li12 Fe2 O8 F2\n1.0\n9.601886 0.000000 0.000000\n0.000000 5.005962 0.000000\n0.000000 2.398824 4.731149\nLi Fe O F\n12 2 8 2\ndirect\n0.255120 0.421429 0.397913 Li\n0.755786 0.198646 0.380073 Li\n0.999281 0.743320 0.480282 Li\n0.493409 0.775028 0.435154 Li\n0.993409 0.224972 0.564846 Li\n0.499281 0.256680 0.519718 Li\n0.755120 0.578571 0.602087 Li\n0.255786 0.801354 0.619927 Li\n0.554113 0.278147 0.021648 Li\n0.937863 0.334123 0.006821 Li\n0.054113 0.721853 0.978352 Li\n0.437863 0.665877 0.993179 Li\n0.261663 0.185361 0.989240 Fe\n0.761663 0.814639 0.010760 Fe\n0.901171 0.559793 0.281992 O\n0.605998 0.585190 0.246828 O\n0.379988 0.140732 0.302468 O\n0.879988 0.859268 0.697532 O\n0.401171 0.440207 0.718008 O\n0.105998 0.414810 0.753172 O\n0.749893 0.206512 0.989342 O\n0.249893 0.793488 0.010658 O\n0.105717 0.101092 0.343157 F\n0.605717 0.898908 0.656843 F\n",
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{
"id": "mp-1078468",
"created_at": "2022-09-04T14:39:28.844721Z",
"structure_string": "Mg1 Si1 H2 O4\n1.0\n2.856325 0.000000 0.000000\n0.000000 4.282685 0.000000\n0.000000 0.263659 4.770382\nMg Si H O\n1 1 2 4\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 H\n0.500000 0.500000 0.000000 H\n0.000000 0.796294 0.330079 O\n0.000000 0.203706 0.669921 O\n0.500000 0.755978 0.881538 O\n0.500000 0.244022 0.118462 O\n",
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{
"id": "mp-1186677",
"created_at": "2022-09-04T14:39:29.463900Z",
"structure_string": "Pm1 Y1 Rh2\n1.0\n0.000000 3.485485 3.485485\n3.485485 0.000000 3.485485\n3.485485 3.485485 0.000000\nPm Y Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Pm\n0.000000 0.000000 0.000000 Y\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pm",
"Y",
"Rh"
],
"chemical_system": "Pm-Rh-Y",
"density": 8.62189154922538,
"density_atomic": 0.047232435641102154,
"volume": 84.68756577353294,
"volume_molar": 12.75001104274934,
"formula_full": "Pm1 Y1 Rh2",
"formula_reduced": "PmYRh2",
"formula_anonymous": "ABC2",
"energy": -28.97622111,
"energy_per_atom": -7.2440552775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.97622111,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002644,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.344000Z",
"spacegroup": 225
}
]
}