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{
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{
"id": "mp-1071862",
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{
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"formula_full": "Zr2 Cu4 O24 F16",
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{
"id": "mp-25259",
"created_at": "2022-09-04T14:46:31.709273Z",
"structure_string": "Fe2 Se8 O20\n1.0\n6.085869 0.000000 0.000000\n0.000000 7.002322 0.000000\n0.000000 0.000000 10.547047\nFe Se O\n2 8 20\ndirect\n0.000000 0.500000 0.400284 Fe\n0.000000 0.000000 0.900284 Fe\n0.217812 0.149535 0.191872 Se\n0.217812 0.350465 0.691872 Se\n0.288553 0.645912 0.008850 Se\n0.288553 0.854088 0.508850 Se\n0.711447 0.145912 0.508850 Se\n0.711447 0.354088 0.008850 Se\n0.782188 0.649535 0.691872 Se\n0.782188 0.850465 0.191872 Se\n0.573279 0.258399 0.131598 O\n0.890938 0.819121 0.043374 O\n0.000000 0.000000 0.268259 O\n0.000000 0.500000 0.768259 O\n0.109062 0.180879 0.043374 O\n0.109062 0.319121 0.543374 O\n0.164173 0.140719 0.763018 O\n0.164173 0.359281 0.263018 O\n0.263771 0.675473 0.399961 O\n0.263771 0.824527 0.899961 O\n0.426721 0.741601 0.131598 O\n0.426721 0.758399 0.631598 O\n0.500000 0.500000 0.920258 O\n0.500000 0.000000 0.420258 O\n0.573279 0.241601 0.631598 O\n0.835827 0.640719 0.263018 O\n0.736229 0.324527 0.399961 O\n0.736229 0.175473 0.899961 O\n0.835827 0.859281 0.763018 O\n0.890938 0.680879 0.543374 O\n",
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"formula_full": "Fe2 Se8 O20",
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{
"id": "mp-1017064",
"created_at": "2022-09-04T14:46:32.457942Z",
"structure_string": "Rb2 Mg12 Bi2\n1.0\n5.353648 0.000000 0.000000\n0.000000 6.841226 0.000000\n0.000000 0.000000 12.357755\nRb Mg Bi\n2 12 2\ndirect\n0.500000 0.000000 0.167229 Rb\n0.500000 0.500000 0.667229 Rb\n0.500000 0.244904 0.416543 Mg\n0.500000 0.755096 0.416543 Mg\n0.000000 0.735957 0.075821 Mg\n0.000000 0.264043 0.075821 Mg\n0.000000 0.000000 0.346787 Mg\n0.000000 0.500000 0.338447 Mg\n0.500000 0.744904 0.916543 Mg\n0.500000 0.255096 0.916543 Mg\n0.000000 0.235957 0.575821 Mg\n0.000000 0.764043 0.575821 Mg\n0.000000 0.500000 0.846787 Mg\n0.000000 0.000000 0.838447 Mg\n0.500000 0.500000 0.162806 Bi\n0.500000 0.000000 0.662806 Bi\n",
"nsites": 16,
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"elements": [
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"formula_full": "Rb2 Mg12 Bi2",
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{
"id": "mp-1205302",
"created_at": "2022-09-04T14:46:32.160372Z",
"structure_string": "Tc2 O4\n1.0\n4.849726 0.000000 0.000000\n0.000000 4.849726 0.000000\n0.000000 0.000000 2.786416\nTc O\n2 4\ndirect\n0.500000 0.500000 0.000000 Tc\n0.000000 0.000000 0.500000 Tc\n0.284961 0.715039 0.500000 O\n0.784961 0.784961 0.000000 O\n0.715039 0.284961 0.500000 O\n0.215039 0.215039 0.000000 O\n",
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{
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{
"id": "mp-766526",
"created_at": "2022-09-04T14:46:32.543127Z",
"structure_string": "Li11 Mn12 B12 O36\n1.0\n8.851870 0.000000 0.000000\n-2.729533 8.460543 0.000000\n-1.527319 -2.156311 10.095872\nLi Mn B O\n11 12 12 36\ndirect\n0.721180 0.739079 0.021655 Li\n0.971046 0.988330 0.270822 Li\n0.062856 0.345318 0.045760 Li\n0.563325 0.845715 0.545477 Li\n0.340897 0.040964 0.061179 Li\n0.591232 0.291098 0.309084 Li\n0.840303 0.541143 0.556498 Li\n0.470364 0.487819 0.770718 Li\n0.221315 0.237604 0.519279 Li\n0.813097 0.095855 0.796184 Li\n0.091397 0.791278 0.808469 Li\n0.936881 0.928560 0.566741 Mn\n0.433858 0.430015 0.070670 Mn\n0.680880 0.678448 0.317491 Mn\n0.984880 0.352745 0.335183 Mn\n0.728299 0.101078 0.087054 Mn\n0.086502 0.719830 0.098419 Mn\n0.334987 0.964226 0.348601 Mn\n0.476916 0.849086 0.835578 Mn\n0.231172 0.597758 0.580595 Mn\n0.834405 0.474680 0.845007 Mn\n0.584915 0.223151 0.596560 Mn\n0.188916 0.178199 0.818315 Mn\n0.790898 0.459474 0.125308 B\n0.459156 0.797094 0.123538 B\n0.291192 0.957456 0.624362 B\n0.036937 0.708286 0.376463 B\n0.999073 0.998503 0.999921 B\n0.505684 0.500699 0.504154 B\n0.248075 0.241397 0.248138 B\n0.750112 0.750967 0.750330 B\n0.959182 0.291529 0.624683 B\n0.709074 0.043235 0.373434 B\n0.541275 0.208844 0.875734 B\n0.209429 0.542779 0.873520 B\n0.882630 0.963293 0.077764 O\n0.830677 0.578203 0.049929 O\n0.497164 0.911061 0.044944 O\n0.546223 0.692058 0.132214 O\n0.799088 0.941313 0.379593 O\n0.878404 0.353532 0.130880 O\n0.909055 0.699872 0.442703 O\n0.665434 0.448000 0.193262 O\n0.334320 0.794552 0.189673 O\n0.078739 0.826700 0.299642 O\n0.991323 0.408862 0.549835 O\n0.742324 0.161676 0.299013 O\n0.762717 0.878329 0.684808 O\n0.251195 0.351202 0.168823 O\n0.529250 0.632625 0.447803 O\n0.357635 0.155617 0.247500 O\n0.855224 0.662075 0.740430 O\n0.606048 0.406001 0.491844 O\n0.382799 0.856048 0.633830 O\n0.121737 0.604673 0.386294 O\n0.166940 0.946716 0.693358 O\n0.583457 0.026246 0.443137 O\n0.835035 0.275307 0.695433 O\n0.384305 0.459387 0.578227 O\n0.632854 0.712250 0.827162 O\n0.132887 0.209555 0.328374 O\n0.325748 0.070867 0.543904 O\n0.577621 0.325512 0.798648 O\n0.241553 0.659787 0.797657 O\n0.104160 0.909611 0.992104 O\n0.299608 0.440475 0.880235 O\n0.049809 0.188894 0.630473 O\n0.630945 0.104705 0.882512 O\n0.416523 0.196328 0.944404 O\n0.084995 0.527703 0.944202 O\n0.008651 0.121656 0.929608 O\n",
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"formula_full": "Li11 Mn12 B12 O36",
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{
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{
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{
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"structure_string": "Tb2 Sn2 Ge2\n1.0\n2.137851 -8.205945 0.000000\n2.137851 8.205945 0.000000\n0.000000 0.000000 4.109686\nTb Sn Ge\n2 2 2\ndirect\n0.905610 0.094390 0.750000 Tb\n0.094390 0.905610 0.250000 Tb\n0.255063 0.744937 0.750000 Sn\n0.744937 0.255063 0.250000 Sn\n0.552911 0.447089 0.750000 Ge\n0.447089 0.552911 0.250000 Ge\n",
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{
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"structure_string": "Nd10 As8 Au3 O10\n1.0\n-4.631846 4.631846 7.385357\n4.631846 -4.631846 7.385357\n4.631846 4.631846 -7.385357\nNd As Au O\n10 8 3 10\ndirect\n0.337359 0.337359 0.000000 Nd\n0.662641 0.662641 0.000000 Nd\n0.119749 0.725463 0.195417 Nd\n0.530046 0.924332 0.804583 Nd\n0.725463 0.530046 0.605714 Nd\n0.924332 0.119749 0.394286 Nd\n0.880251 0.274537 0.804583 Nd\n0.469954 0.075668 0.195417 Nd\n0.274537 0.469954 0.394286 Nd\n0.075668 0.880251 0.605714 Nd\n0.247576 0.128513 0.376090 As\n0.752424 0.871487 0.623910 As\n0.128513 0.752424 0.880937 As\n0.871487 0.247576 0.119063 As\n0.269677 0.407907 0.677584 As\n0.730323 0.592093 0.322416 As\n0.407907 0.730323 0.138230 As\n0.592093 0.269677 0.861770 As\n0.000000 0.000000 0.000000 Au\n0.000000 0.500000 0.500000 Au\n0.500000 0.000000 0.500000 Au\n0.451676 0.354953 0.297907 O\n0.057046 0.153769 0.702093 O\n0.354953 0.057046 0.903277 O\n0.153769 0.451676 0.096723 O\n0.548324 0.645047 0.702093 O\n0.942954 0.846231 0.297907 O\n0.645047 0.942954 0.096723 O\n0.846231 0.548324 0.903277 O\n0.250000 0.750000 0.500000 O\n0.750000 0.250000 0.500000 O\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "As-Au-Nd-O",
"density": 7.3169750876463,
"density_atomic": 0.048912739343279735,
"volume": 633.7817185505719,
"volume_molar": 12.312008774923378,
"formula_full": "Nd10 As8 Au3 O10",
"formula_reduced": "Nd10As8Au3O10",
"formula_anonymous": "A3B8C10D10",
"energy": -219.04389296,
"energy_per_atom": -7.065932030967741,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -212.17389296,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013874,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.700000Z",
"spacegroup": 87
},
{
"id": "mp-22130",
"created_at": "2022-09-04T14:46:35.033716Z",
"structure_string": "Ti1 Fe6 Ge6\n1.0\n2.512581 -4.351917 0.000000\n2.512581 4.351917 0.000000\n0.000000 0.000000 8.049694\nTi Fe Ge\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.248429 Fe\n0.500000 0.500000 0.248429 Fe\n0.000000 0.500000 0.248429 Fe\n0.500000 0.000000 0.751571 Fe\n0.500000 0.500000 0.751571 Fe\n0.000000 0.500000 0.751571 Fe\n0.333333 0.666667 0.500000 Ge\n0.666667 0.333333 0.500000 Ge\n0.333333 0.666667 0.000000 Ge\n0.666667 0.333333 0.000000 Ge\n0.000000 0.000000 0.662856 Ge\n0.000000 0.000000 0.337144 Ge\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Ti",
"Fe",
"Ge"
],
"chemical_system": "Fe-Ge-Ti",
"density": 7.723331743091177,
"density_atomic": 0.07384707702083443,
"volume": 176.03946594030145,
"volume_molar": 8.154880332367085,
"formula_full": "Ti1 Fe6 Ge6",
"formula_reduced": "Ti(FeGe)6",
"formula_anonymous": "AB6C6",
"energy": -89.16145467,
"energy_per_atom": -6.858573436153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.16145467,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.9258555,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.740000Z",
"spacegroup": 191
}
]
}