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{
"id": "mp-862493",
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{
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"structure_string": "Nd8 Ti6 Co4 Si8 O44\n1.0\n5.772512 0.000000 0.000000\n0.000000 11.054364 0.000000\n0.000000 2.523074 13.236080\nNd Ti Co Si O\n8 6 4 8 44\ndirect\n0.016469 0.768130 0.360477 Nd\n0.033744 0.245939 0.934662 Nd\n0.466256 0.245939 0.434662 Nd\n0.483531 0.768130 0.860477 Nd\n0.516469 0.231870 0.139523 Nd\n0.533744 0.754061 0.565338 Nd\n0.966256 0.754061 0.065338 Nd\n0.983531 0.231870 0.639523 Nd\n0.000000 0.500000 0.500000 Ti\n0.245420 0.500000 0.238809 Ti\n0.254580 0.500000 0.738809 Ti\n0.500000 0.500000 0.000000 Ti\n0.745420 0.500000 0.261191 Ti\n0.754580 0.500000 0.761191 Ti\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.003748 0.956235 0.857277 Si\n0.001674 0.771030 0.699318 Si\n0.498326 0.771030 0.199318 Si\n0.496252 0.956235 0.357277 Si\n0.503748 0.043765 0.642723 Si\n0.501674 0.228970 0.800682 Si\n0.998326 0.228970 0.300682 Si\n0.996252 0.043765 0.142723 Si\n0.995066 0.492212 0.653731 O\n0.986281 0.897620 0.183102 O\n0.016647 0.476621 0.847252 O\n0.046372 0.173414 0.417496 O\n0.043148 0.879128 0.765139 O\n0.215095 0.902885 0.937250 O\n0.226364 0.315086 0.259517 O\n0.239566 0.685852 0.718818 O\n0.231237 0.369343 0.524820 O\n0.237857 0.095261 0.085301 O\n0.241460 0.629175 0.479793 O\n0.258540 0.629175 0.979793 O\n0.262143 0.095261 0.585301 O\n0.268763 0.369343 0.024820 O\n0.260434 0.685852 0.218818 O\n0.273636 0.315086 0.759517 O\n0.284905 0.902885 0.437250 O\n0.456852 0.879128 0.265139 O\n0.453628 0.173414 0.917496 O\n0.483353 0.476621 0.347252 O\n0.513719 0.897620 0.683102 O\n0.504934 0.492212 0.153731 O\n0.495066 0.507788 0.846269 O\n0.486281 0.102380 0.316898 O\n0.516647 0.523379 0.652748 O\n0.546372 0.826586 0.082504 O\n0.543148 0.120872 0.734861 O\n0.715095 0.097115 0.562750 O\n0.726364 0.684914 0.240483 O\n0.739566 0.314148 0.781182 O\n0.731237 0.630657 0.975180 O\n0.737857 0.904739 0.414699 O\n0.741460 0.370825 0.020207 O\n0.758540 0.370825 0.520207 O\n0.762143 0.904739 0.914699 O\n0.768763 0.630657 0.475180 O\n0.760434 0.314148 0.281182 O\n0.773636 0.684914 0.740483 O\n0.784905 0.097115 0.062750 O\n0.956852 0.120872 0.234861 O\n0.953628 0.826586 0.582504 O\n0.983353 0.523379 0.152748 O\n0.013719 0.102380 0.816898 O\n0.004934 0.507788 0.346269 O\n",
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"formula_full": "Nd8 Ti6 Co4 Si8 O44",
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},
{
"id": "mp-2550",
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"structure_string": "Nd2 Te4\n1.0\n4.508331 0.000000 0.000000\n0.000000 4.508331 0.000000\n0.000000 0.000000 9.189379\nNd Te\n2 4\ndirect\n0.000000 0.500000 0.727377 Nd\n0.500000 0.000000 0.272623 Nd\n0.000000 0.500000 0.369803 Te\n0.500000 0.000000 0.630197 Te\n0.500000 0.500000 0.000000 Te\n0.000000 0.000000 0.000000 Te\n",
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{
"id": "mp-1188725",
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"structure_string": "Y2 Ga2 Fe15\n1.0\n4.227099 2.440517 4.164608\n-4.227099 2.440517 4.164608\n0.000000 -4.881033 4.164608\nY Ga Fe\n2 2 15\ndirect\n0.652747 0.652747 0.652747 Y\n0.347253 0.347253 0.347253 Y\n0.897165 0.897165 0.897165 Ga\n0.102835 0.102835 0.102835 Ga\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.299366 0.700634 0.000000 Fe\n0.700634 0.000000 0.299366 Fe\n0.000000 0.299366 0.700634 Fe\n0.299366 0.000000 0.700634 Fe\n0.000000 0.700634 0.299366 Fe\n0.700634 0.299366 0.000000 Fe\n0.341687 0.341687 0.840376 Fe\n0.341687 0.840376 0.341687 Fe\n0.840376 0.341687 0.341687 Fe\n0.658313 0.658313 0.159624 Fe\n0.658313 0.159624 0.658313 Fe\n0.159624 0.658313 0.658313 Fe\n",
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{
"id": "mp-1250351",
"created_at": "2022-09-04T14:40:08.787151Z",
"structure_string": "Mg4 Si8\n1.0\n12.089956 -0.123382 4.597343\n0.576489 3.230993 1.228527\n-0.093862 -0.091379 5.142812\nMg Si\n4 8\ndirect\n0.940002 0.212765 0.044467 Mg\n0.187030 0.977690 0.002379 Mg\n0.375358 0.469049 0.644301 Mg\n0.561650 0.946641 0.310373 Mg\n0.036333 0.403365 0.444894 Si\n0.871499 0.980023 0.638051 Si\n0.729237 0.453797 0.944818 Si\n0.315196 0.221750 0.260681 Si\n0.764856 0.709011 0.410230 Si\n0.157864 0.721407 0.571572 Si\n0.455122 0.712487 0.997676 Si\n0.605754 0.191967 0.730629 Si\n",
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{
"id": "mp-1517891",
"created_at": "2022-09-04T14:40:08.801899Z",
"structure_string": "Ba4 Sr4 Tb4 Zr4 O24\n1.0\n8.595449 0.000000 0.000000\n0.000000 8.599746 0.000000\n0.000000 0.000000 8.638122\nBa Sr Tb Zr O\n4 4 4 4 24\ndirect\n-0.000000 -0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 -0.000000 0.500000 Ba\n0.500000 -0.000000 -0.000000 Ba\n-0.000000 0.500000 0.500000 Sr\n0.500000 0.500000 -0.000000 Sr\n-0.000000 0.500000 -0.000000 Sr\n-0.000000 -0.000000 0.500000 Sr\n0.752341 0.746982 0.751263 Tb\n0.247659 0.253018 0.751263 Tb\n0.247659 0.746982 0.248737 Tb\n0.752341 0.253018 0.248737 Tb\n0.246945 0.255346 0.247625 Zr\n0.753055 0.744654 0.247625 Zr\n0.753055 0.255346 0.752375 Zr\n0.246945 0.744654 0.752375 Zr\n0.008500 0.208771 0.287090 O\n0.991500 0.791229 0.287090 O\n0.991500 0.208771 0.712910 O\n0.008500 0.791229 0.712910 O\n0.274448 0.009594 0.219353 O\n0.274448 0.990406 0.780647 O\n0.725552 0.990406 0.219353 O\n0.725552 0.009594 0.780647 O\n0.208678 0.288429 0.009016 O\n0.791322 0.288429 0.990984 O\n0.208678 0.711571 0.990984 O\n0.791322 0.711571 0.009016 O\n0.490766 0.289375 0.216439 O\n0.509234 0.710625 0.216439 O\n0.509234 0.289375 0.783561 O\n0.490766 0.710625 0.783561 O\n0.207243 0.491782 0.291280 O\n0.207243 0.508218 0.708720 O\n0.792757 0.508218 0.291280 O\n0.792757 0.491782 0.708720 O\n0.281977 0.225620 0.491051 O\n0.718023 0.225620 0.508949 O\n0.281977 0.774380 0.508949 O\n0.718023 0.774380 0.491051 O\n",
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"spacegroup": 16
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{
"id": "mp-1188794",
"created_at": "2022-09-04T14:40:09.293200Z",
"structure_string": "Y2 Mn5 Co12\n1.0\n4.135877 2.387849 4.022449\n-4.135877 2.387849 4.022449\n0.000000 -4.775699 4.022449\nY Mn Co\n2 5 12\ndirect\n0.651586 0.651586 0.651586 Y\n0.348414 0.348414 0.348414 Y\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.909466 0.909466 0.909466 Mn\n0.090534 0.090534 0.090534 Mn\n0.291717 0.708283 0.000000 Co\n0.708283 0.000000 0.291717 Co\n0.000000 0.291717 0.708283 Co\n0.291717 0.000000 0.708283 Co\n0.000000 0.708283 0.291717 Co\n0.708283 0.291717 0.000000 Co\n0.343200 0.343200 0.858075 Co\n0.343200 0.858075 0.343200 Co\n0.858075 0.343200 0.343200 Co\n0.656800 0.656800 0.141925 Co\n0.656800 0.141925 0.656800 Co\n0.141925 0.656800 0.656800 Co\n",
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{
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"structure_string": "Mn8 O12 F4\n1.0\n3.340564 4.363810 0.000000\n-3.340564 4.363810 0.000000\n0.000000 0.426708 8.735822\nMn O F\n8 12 4\ndirect\n0.623416 0.626709 0.875545 Mn\n0.891861 0.857346 0.625868 Mn\n0.231056 0.269690 0.749277 Mn\n0.485358 0.514642 0.500000 Mn\n0.730310 0.768944 0.250723 Mn\n0.142654 0.108139 0.374132 Mn\n0.373291 0.376584 0.124455 Mn\n0.027536 0.972464 0.000000 Mn\n0.939109 0.557961 0.750028 O\n0.717086 0.728009 0.474130 O\n0.469005 0.474184 0.720618 O\n0.226072 0.218228 0.970308 O\n0.973524 0.972748 0.221925 O\n0.027252 0.026476 0.778075 O\n0.525816 0.530995 0.279382 O\n0.271991 0.282914 0.525870 O\n0.781772 0.773928 0.029692 O\n0.198162 0.801838 0.500000 O\n0.442039 0.060891 0.249972 O\n0.312657 0.687343 0.000000 O\n0.546048 0.965927 0.743985 F\n0.810176 0.189824 0.500000 F\n0.719735 0.280265 0.000000 F\n0.034073 0.453952 0.256015 F\n",
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{
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"structure_string": "Mn6 O10 F2\n1.0\n4.550386 0.000000 0.000000\n0.000000 5.458887 0.000000\n0.000000 0.473655 7.507414\nMn O F\n6 10 2\ndirect\n0.478984 0.574289 0.164152 Mn\n0.512236 0.910039 0.836299 Mn\n0.512562 0.249991 0.489470 Mn\n0.012236 0.089961 0.163701 Mn\n0.012562 0.750009 0.510530 Mn\n0.978984 0.425711 0.835848 Mn\n0.194811 0.046368 0.399388 O\n0.192898 0.380650 0.059057 O\n0.193810 0.712676 0.735253 O\n0.307660 0.876590 0.064835 O\n0.304005 0.544594 0.398061 O\n0.693810 0.287324 0.264747 O\n0.694811 0.953632 0.600612 O\n0.692898 0.619350 0.940943 O\n0.804005 0.455406 0.601939 O\n0.807660 0.123410 0.935165 O\n0.303034 0.219059 0.730019 F\n0.803034 0.780941 0.269981 F\n",
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{
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"structure_string": "Mg12 Ni2 Sn2\n1.0\n4.879964 0.000000 0.000000\n0.000000 6.197101 0.000000\n0.000000 0.000000 10.659377\nMg Ni Sn\n12 2 2\ndirect\n0.500000 0.254509 0.417569 Mg\n0.500000 0.745491 0.417569 Mg\n0.500000 0.000000 0.666464 Mg\n0.000000 0.259820 0.587654 Mg\n0.000000 0.740180 0.587654 Mg\n0.000000 0.000000 0.831122 Mg\n0.500000 0.754509 0.917569 Mg\n0.500000 0.245491 0.917569 Mg\n0.500000 0.500000 0.166464 Mg\n0.000000 0.759820 0.087654 Mg\n0.000000 0.240180 0.087654 Mg\n0.000000 0.500000 0.331122 Mg\n0.500000 0.000000 0.165011 Ni\n0.500000 0.500000 0.665011 Ni\n0.000000 0.000000 0.326956 Sn\n0.000000 0.500000 0.826956 Sn\n",
"nsites": 16,
"nelements": 3,
"elements": [
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],
"chemical_system": "Mg-Ni-Sn",
"density": 3.3301079234837805,
"density_atomic": 0.04963442185898117,
"volume": 322.3569329659646,
"volume_molar": 12.132992658018269,
"formula_full": "Mg12 Ni2 Sn2",
"formula_reduced": "Mg6NiSn",
"formula_anonymous": "ABC6",
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"energy_per_atom": -2.440194593125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.04311349,
"band_gap": 0.0,
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"total_magnetization": 0.0044182,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.976000Z",
"spacegroup": 38
},
{
"id": "mp-753105",
"created_at": "2022-09-04T14:40:08.823481Z",
"structure_string": "Li2 Mn5 O10\n1.0\n5.067914 0.000000 0.000000\n0.889948 5.115492 0.000000\n2.312305 1.780412 7.061843\nLi Mn O\n2 5 10\ndirect\n0.238061 0.493008 0.570104 Li\n0.761939 0.506992 0.429896 Li\n0.110251 0.998290 0.309189 Mn\n0.000000 0.500000 0.000000 Mn\n0.689816 0.009605 0.110254 Mn\n0.310184 0.990395 0.889746 Mn\n0.889749 0.001710 0.690811 Mn\n0.041604 0.792097 0.138294 O\n0.090176 0.225656 0.470457 O\n0.341782 0.205032 0.062145 O\n0.206144 0.767022 0.767706 O\n0.459118 0.797279 0.323027 O\n0.540882 0.202721 0.676973 O\n0.793856 0.232978 0.232294 O\n0.658218 0.794968 0.937855 O\n0.909824 0.774344 0.529543 O\n0.958396 0.207903 0.861706 O\n",
"nsites": 17,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.068562231114498,
"density_atomic": 0.09285690774778946,
"volume": 183.07738661914144,
"volume_molar": 6.485398777608294,
"formula_full": "Li2 Mn5 O10",
"formula_reduced": "Li2Mn5O10",
"formula_anonymous": "A2B5C10",
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"energy_per_atom": -7.766070521764705,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -116.81319887,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:50.948000Z",
"spacegroup": 2
},
{
"id": "mp-21090",
"created_at": "2022-09-04T14:40:08.827636Z",
"structure_string": "Mn2 Ni2 Ge2\n1.0\n2.045311 -3.542582 0.000000\n2.045311 3.542582 0.000000\n0.000000 0.000000 5.290647\nMn Ni Ge\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.333333 0.666667 0.750000 Ni\n0.666667 0.333333 0.250000 Ni\n0.666667 0.333333 0.750000 Ge\n0.333333 0.666667 0.250000 Ge\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"Ni",
"Ge"
],
"chemical_system": "Ge-Mn-Ni",
"density": 8.068769880741346,
"density_atomic": 0.0782588034338783,
"volume": 76.66869076358246,
"volume_molar": 7.695160794386758,
"formula_full": "Mn2 Ni2 Ge2",
"formula_reduced": "MnNiGe",
"formula_anonymous": "ABC",
"energy": -40.5038869,
"energy_per_atom": -6.750647816666667,
"energy_above_hull": null,
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"energy_uncorrected": -40.5038869,
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"updated_at": "2021-11-28T01:34:48.200000Z",
"spacegroup": 194
}
]
}