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{
"id": "mp-754508",
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"structure_string": "Mg2 Fe2 O6\n1.0\n2.548753 1.471523 4.653950\n-2.548753 1.471523 4.653950\n0.000000 -2.943046 4.653950\nMg Fe O\n2 2 6\ndirect\n0.141492 0.141492 0.141492 Mg\n0.858508 0.858508 0.858508 Mg\n0.347590 0.347590 0.347590 Fe\n0.652410 0.652410 0.652410 Fe\n0.058382 0.724193 0.458340 O\n0.541660 0.941618 0.275807 O\n0.275807 0.541660 0.941618 O\n0.724193 0.458340 0.058382 O\n0.458340 0.058382 0.724193 O\n0.941618 0.275807 0.541660 O\n",
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{
"id": "mp-754509",
"created_at": "2022-09-04T14:48:17.803974Z",
"structure_string": "Li2 Co2 Ni2 O8\n1.0\n-2.848042 2.856087 4.016643\n2.848042 -2.856087 4.016643\n2.848042 2.856087 -4.016643\nLi Co Ni O\n2 2 2 8\ndirect\n0.129185 0.879185 0.250000 Li\n0.870815 0.120815 0.750000 Li\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.265515 0.292097 0.526582 O\n0.267501 0.737770 0.529731 O\n0.708038 0.737770 0.970269 O\n0.265515 0.738934 0.973418 O\n0.734485 0.261066 0.026582 O\n0.732499 0.262230 0.470269 O\n0.291962 0.262230 0.029731 O\n0.734485 0.707903 0.473418 O\n",
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{
"id": "mp-754510",
"created_at": "2022-09-04T14:41:17.265386Z",
"structure_string": "K6 Ni2 P2 C2 O14\n1.0\n0.004473 0.000079 5.634109\n9.522976 -0.000076 0.006783\n-0.000054 6.893816 0.000096\nK Ni P C O\n6 2 2 2 14\ndirect\n0.753527 0.069751 0.250102 K\n0.246358 0.930184 0.750177 K\n0.254378 0.295744 0.010877 K\n0.254384 0.295739 0.489131 K\n0.745633 0.704149 0.510868 K\n0.745650 0.704137 0.989074 K\n0.244243 0.652648 0.249849 Ni\n0.755618 0.347206 0.749818 Ni\n0.742850 0.419918 0.249992 P\n0.257063 0.580130 0.749991 P\n0.746893 0.082861 0.750063 C\n0.253192 0.917133 0.250021 C\n0.256125 0.052179 0.250205 O\n0.743925 0.947897 0.750198 O\n0.946032 0.154040 0.749969 O\n0.054090 0.846006 0.249911 O\n0.550712 0.157572 0.749985 O\n0.449410 0.842497 0.249927 O\n0.502287 0.500802 0.249947 O\n0.497590 0.499189 0.749973 O\n0.047529 0.474701 0.749986 O\n0.952386 0.525304 0.249951 O\n0.756126 0.323798 0.066908 O\n0.756145 0.323770 0.433093 O\n0.243940 0.676307 0.566952 O\n0.243916 0.676338 0.933031 O\n",
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"formula_full": "K6 Ni2 P2 C2 O14",
"formula_reduced": "K3NiPCO7",
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{
"id": "mp-754511",
"created_at": "2022-09-04T14:44:12.229839Z",
"structure_string": "Co6 O4 F8\n1.0\n4.676682 0.000000 0.000000\n0.174488 5.619625 0.000000\n0.211799 0.392122 7.691640\nCo O F\n6 4 8\ndirect\n0.520595 0.508762 0.003985 Co\n0.464289 0.184693 0.349836 Co\n0.505212 0.828372 0.663533 Co\n0.003561 0.340864 0.673249 Co\n0.004158 0.646791 0.304267 Co\n0.983575 0.989098 0.002816 Co\n0.796725 0.691871 0.096410 O\n0.698097 0.543733 0.770826 O\n0.299308 0.126340 0.580159 O\n0.316139 0.469807 0.222976 O\n0.805197 0.365505 0.431596 F\n0.800340 0.044460 0.770297 F\n0.693096 0.196149 0.110108 F\n0.707664 0.863263 0.429876 F\n0.295796 0.800591 0.895059 F\n0.199665 0.959209 0.233611 F\n0.214842 0.309531 0.908170 F\n0.191742 0.630961 0.553226 F\n",
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"formula_full": "Co6 O4 F8",
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{
"id": "mp-754512",
"created_at": "2022-09-04T14:46:30.677900Z",
"structure_string": "Ge11 N11 O5\n1.0\n9.780833 -2.953124 0.000000\n9.780833 2.953124 0.000000\n8.889197 0.000000 5.036647\nGe N O\n11 11 5\ndirect\n0.934090 0.450779 0.934090 Ge\n0.688379 0.688379 0.688379 Ge\n0.997808 0.997808 0.997808 Ge\n0.450779 0.934090 0.934090 Ge\n0.934090 0.934090 0.450779 Ge\n0.876875 0.876875 0.876875 Ge\n0.437198 0.935961 0.437198 Ge\n0.187340 0.187340 0.187340 Ge\n0.498752 0.498752 0.498752 Ge\n0.935961 0.437198 0.437198 Ge\n0.437198 0.437198 0.935961 Ge\n0.811026 0.811026 0.811026 N\n0.297382 0.831569 0.297382 N\n0.831569 0.297382 0.297382 N\n0.297382 0.297382 0.831569 N\n0.073514 0.073514 0.543032 N\n0.543032 0.073514 0.073514 N\n0.073514 0.543032 0.073514 N\n0.800047 0.336485 0.800047 N\n0.566274 0.566274 0.566274 N\n0.800047 0.800047 0.336485 N\n0.336485 0.800047 0.800047 N\n0.588407 0.588407 0.022407 O\n0.022407 0.588407 0.588407 O\n0.588407 0.022407 0.588407 O\n0.064541 0.064541 0.064541 O\n0.302499 0.302499 0.302499 O\n",
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"formula_full": "Ge11 N11 O5",
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"spacegroup": 160
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{
"id": "mp-754513",
"created_at": "2022-09-04T14:46:54.946516Z",
"structure_string": "Zr2 Mn2 O6\n1.0\n2.759135 -4.725546 -0.000077\n5.805890 0.221869 0.158163\n-2.759216 1.556972 4.461558\nZr Mn O\n2 2 6\ndirect\n0.796186 0.611392 0.203742 Zr\n0.296090 0.111710 0.703857 Zr\n0.512189 0.463540 0.487835 Mn\n0.012365 0.962613 0.987435 Mn\n0.186206 0.308748 0.415155 O\n0.920368 0.308747 0.813916 O\n0.420311 0.808560 0.914979 O\n0.584984 0.308554 0.079655 O\n0.084747 0.808795 0.313934 O\n0.685953 0.808545 0.579493 O\n",
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"formula_full": "Zr2 Mn2 O6",
"formula_reduced": "ZrMnO3",
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{
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{
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"structure_string": "Ba2 Mg2 Ge2\n1.0\n4.697537 0.000000 0.000000\n0.000000 4.697537 0.000000\n0.000000 0.000000 7.955978\nBa Mg Ge\n2 2 2\ndirect\n0.000000 0.500000 0.336725 Ba\n0.500000 0.000000 0.663275 Ba\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.792930 Ge\n0.500000 0.000000 0.207070 Ge\n",
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{
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"created_at": "2022-09-04T14:46:58.691361Z",
"structure_string": "Li2 Ni2 P2\n1.0\n3.737380 0.000000 0.000000\n0.000000 3.737380 0.000000\n0.000000 0.000000 5.800367\nLi Ni P\n2 2 2\ndirect\n0.000000 0.500000 0.337043 Li\n0.500000 0.000000 0.662957 Li\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.780447 P\n0.500000 0.000000 0.219553 P\n",
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{
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"structure_string": "Sr1 Ca2 I6\n1.0\n3.980314 -6.894107 0.000000\n3.980314 6.894107 0.000000\n0.000000 0.000000 7.330171\nSr Ca I\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Sr\n0.333333 0.666667 0.500000 Ca\n0.666667 0.333333 0.500000 Ca\n0.000000 0.653411 0.743467 I\n0.000000 0.346589 0.256533 I\n0.346589 0.346589 0.743467 I\n0.653411 0.653411 0.256533 I\n0.346589 0.000000 0.256533 I\n0.653411 0.000000 0.743467 I\n",
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{
"id": "mp-754518",
"created_at": "2022-09-04T14:46:17.462621Z",
"structure_string": "Fe4 O6 F2\n1.0\n3.011806 0.000000 0.000000\n0.000000 4.749616 0.000000\n0.000000 0.000000 9.900078\nFe O F\n4 6 2\ndirect\n0.000000 0.224378 0.856619 Fe\n0.000000 0.775622 0.356619 Fe\n0.500000 0.720521 0.642584 Fe\n0.500000 0.279479 0.142584 Fe\n0.000000 0.934203 0.715238 O\n0.000000 0.576216 0.537197 O\n0.000000 0.065797 0.215238 O\n0.000000 0.423784 0.037197 O\n0.500000 0.426438 0.781827 O\n0.500000 0.573562 0.281827 O\n0.500000 0.000238 0.954621 F\n0.500000 0.999762 0.454621 F\n",
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{
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"created_at": "2022-09-04T14:42:22.986619Z",
"structure_string": "Li1 Nb1 Te3 O12\n1.0\n-5.156276 0.000000 0.000000\n-0.007294 5.377193 0.000000\n-0.000673 0.397143 -7.448049\nLi Nb Te O\n1 1 3 12\ndirect\n0.002292 0.460875 0.226968 Li\n0.997307 0.007778 0.994828 Nb\n0.496145 0.508813 0.999390 Te\n0.999731 0.002674 0.504196 Te\n0.502235 0.506855 0.506933 Te\n0.689277 0.197024 0.570589 O\n0.893331 0.015097 0.260469 O\n0.684813 0.812032 0.951826 O\n0.813885 0.692228 0.567997 O\n0.193881 0.690722 0.065737 O\n0.628524 0.508594 0.256650 O\n0.370055 0.507527 0.750621 O\n0.806091 0.326921 0.957353 O\n0.190336 0.318428 0.438180 O\n0.305933 0.211432 0.060233 O\n0.118008 0.008707 0.745345 O\n0.308157 0.809890 0.435484 O\n",
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"formula_full": "Li1 Nb1 Te3 O12",
"formula_reduced": "LiNb(TeO4)3",
"formula_anonymous": "ABC3D12",
"energy": -111.33702242,
"energy_per_atom": -6.5492366129411765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.09302242,
"band_gap": 1.5556,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014806,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.812000Z",
"spacegroup": 1
}
]
}