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{
"id": "mp-756066",
"created_at": "2022-09-04T14:40:09.123679Z",
"structure_string": "Ho4 Zr4 O14\n1.0\n0.000000 5.283411 5.283411\n5.283411 0.000000 5.283411\n5.283411 5.283411 0.000000\nHo Zr O\n4 4 14\ndirect\n0.125000 0.125000 0.625000 Ho\n0.125000 0.625000 0.125000 Ho\n0.125000 0.125000 0.125000 Ho\n0.625000 0.125000 0.125000 Ho\n0.125000 0.625000 0.625000 Zr\n0.625000 0.625000 0.625000 Zr\n0.625000 0.125000 0.625000 Zr\n0.625000 0.625000 0.125000 Zr\n0.282872 0.717128 0.717128 O\n0.532872 0.967128 0.967128 O\n0.717128 0.282872 0.717128 O\n0.717128 0.717128 0.282872 O\n0.282872 0.717128 0.282872 O\n0.282872 0.282872 0.717128 O\n0.000000 0.000000 0.000000 O\n0.250000 0.250000 0.250000 O\n0.967128 0.532872 0.967128 O\n0.532872 0.532872 0.967128 O\n0.967128 0.967128 0.532872 O\n0.532872 0.967128 0.532872 O\n0.717128 0.282872 0.282872 O\n0.967128 0.532872 0.532872 O\n",
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{
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"structure_string": "Sr6 Ge2 O10\n1.0\n-3.489744 3.489744 5.676368\n3.489744 -3.489744 5.676368\n3.489744 3.489744 -5.676368\nSr Ge O\n6 2 10\ndirect\n0.505338 0.505338 0.000000 Sr\n0.005338 0.005338 0.000000 Sr\n0.068725 0.568725 0.135248 Sr\n0.568725 0.433478 0.500000 Sr\n0.433478 0.933478 0.864752 Sr\n0.933478 0.068725 0.500000 Sr\n0.499536 0.999536 0.500000 Ge\n0.999536 0.499536 0.500000 Ge\n0.242829 0.242829 0.000000 O\n0.742829 0.742829 0.000000 O\n0.454975 0.954975 0.218041 O\n0.954975 0.736935 0.500000 O\n0.760086 0.260086 0.218496 O\n0.260086 0.041590 0.500000 O\n0.736935 0.236935 0.781959 O\n0.236935 0.454975 0.500000 O\n0.041590 0.541590 0.781504 O\n0.541590 0.760086 0.500000 O\n",
"nsites": 18,
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"elements": [
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"density": 4.990330541231727,
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"volume": 276.5143490414184,
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"formula_full": "Sr6 Ge2 O10",
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"updated_at": "2021-11-28T01:34:55.399000Z",
"spacegroup": 108
},
{
"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",
"nsites": 19,
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"elements": [
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"density": 8.079389061763955,
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"volume": 238.35064518584187,
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"formula_full": "Y2 Mn5 Co12",
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"energy": -144.60810485,
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},
{
"id": "mp-12449",
"created_at": "2022-09-04T14:40:09.302858Z",
"structure_string": "Li2 Pr4 Os2 O12\n1.0\n5.855476 0.000000 0.000000\n0.000000 5.514201 0.000000\n0.000000 5.446533 7.851504\nLi Pr Os O\n2 4 2 12\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.431553 0.767601 0.248704 Pr\n0.931553 0.232399 0.251296 Pr\n0.568447 0.232399 0.751296 Pr\n0.068447 0.767601 0.748704 Pr\n0.000000 0.500000 0.500000 Os\n0.500000 0.500000 0.000000 Os\n0.286505 0.265222 0.552743 O\n0.786505 0.734778 0.947257 O\n0.030654 0.646538 0.256730 O\n0.530654 0.353462 0.243270 O\n0.713495 0.734778 0.447257 O\n0.213495 0.265222 0.052743 O\n0.313180 0.840884 0.952697 O\n0.813180 0.159116 0.547303 O\n0.686820 0.159116 0.047303 O\n0.186820 0.840884 0.452697 O\n0.469346 0.646538 0.756730 O\n0.969346 0.353462 0.743270 O\n",
"nsites": 20,
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"elements": [
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"density": 7.532449293715289,
"density_atomic": 0.07889188653848546,
"volume": 253.51149373571508,
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"formula_full": "Li2 Pr4 Os2 O12",
"formula_reduced": "LiPr2OsO6",
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"spacegroup": 14
},
{
"id": "mp-776498",
"created_at": "2022-09-04T14:40:09.415953Z",
"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",
"nsites": 24,
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"volume": 254.6944032593869,
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"formula_full": "Mn8 O12 F4",
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{
"id": "mp-755964",
"created_at": "2022-09-04T14:40:08.804680Z",
"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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"formula_full": "Mn6 O10 F2",
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{
"id": "mp-1021909",
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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",
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{
"id": "mp-1228728",
"created_at": "2022-09-04T14:40:08.811665Z",
"structure_string": "Al4 In1 Ag1 Te8\n1.0\n5.930785 4.429582 0.000000\n-5.930785 4.429582 0.000000\n0.000000 0.036424 8.910942\nAl In Ag Te\n4 1 1 8\ndirect\n0.988380 0.011620 0.500000 Al\n0.510474 0.489526 0.000000 Al\n0.989844 0.489345 0.753164 Al\n0.510655 0.010156 0.246836 Al\n0.501271 0.498729 0.500000 In\n0.999816 0.000184 0.000000 Ag\n0.394455 0.121359 0.994249 Te\n0.904791 0.630590 0.491116 Te\n0.878641 0.605545 0.005751 Te\n0.369410 0.095209 0.508884 Te\n0.875753 0.148448 0.258523 Te\n0.368502 0.643543 0.765093 Te\n0.851552 0.124247 0.741477 Te\n0.356457 0.631498 0.234907 Te\n",
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"formula_full": "Al4 In1 Ag1 Te8",
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{
"id": "mp-1192359",
"created_at": "2022-09-04T14:40:08.815671Z",
"structure_string": "Cs4 Mn2 Te4 S12\n1.0\n3.515406 -6.088861 0.000000\n3.515406 6.088861 0.000000\n0.000000 0.000000 16.267018\nCs Mn Te S\n4 2 4 12\ndirect\n0.666667 0.333333 0.797599 Cs\n0.666667 0.333333 0.297599 Cs\n0.333333 0.666667 0.202401 Cs\n0.333333 0.666667 0.702401 Cs\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.333333 0.666667 0.960237 Te\n0.333333 0.666667 0.460237 Te\n0.666667 0.333333 0.039763 Te\n0.666667 0.333333 0.539763 Te\n0.114841 0.794479 0.894978 S\n0.679637 0.885159 0.894978 S\n0.205521 0.320363 0.894978 S\n0.114841 0.320363 0.394978 S\n0.205521 0.885159 0.394978 S\n0.679637 0.794479 0.394978 S\n0.885159 0.205521 0.105022 S\n0.320363 0.114841 0.105022 S\n0.794479 0.679637 0.105022 S\n0.885159 0.679637 0.605022 S\n0.794479 0.114841 0.605022 S\n0.320363 0.205521 0.605022 S\n",
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{
"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",
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"formula_full": "Li2 Mn5 O10",
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{
"id": "mp-556984",
"created_at": "2022-09-04T14:40:08.826024Z",
"structure_string": "Na6 Fe4 P6 O24\n1.0\n4.433562 7.655887 0.000000\n-4.433562 7.655887 0.000000\n0.000000 5.185300 7.244486\nNa Fe P O\n6 4 6 24\ndirect\n0.248402 0.109020 0.383987 Na\n0.751598 0.890980 0.616013 Na\n0.109020 0.248402 0.883987 Na\n0.890980 0.751598 0.116013 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.642207 0.153355 0.146467 Fe\n0.846645 0.357793 0.353533 Fe\n0.357793 0.846645 0.853533 Fe\n0.153355 0.642207 0.646467 Fe\n0.252595 0.450162 0.036601 P\n0.549838 0.747405 0.463399 P\n0.044142 0.955858 0.250000 P\n0.747405 0.549838 0.963399 P\n0.450162 0.252595 0.536601 P\n0.955858 0.044142 0.750000 P\n0.564382 0.913107 0.276202 O\n0.374911 0.709818 0.514078 O\n0.416481 0.268390 0.067275 O\n0.086893 0.435618 0.223798 O\n0.061729 0.779344 0.421915 O\n0.938271 0.220656 0.578085 O\n0.201649 0.467856 0.884744 O\n0.625089 0.290182 0.485922 O\n0.731610 0.583519 0.432725 O\n0.126857 0.015338 0.782419 O\n0.435618 0.086893 0.723798 O\n0.779344 0.061729 0.921915 O\n0.290182 0.625089 0.985922 O\n0.467856 0.201649 0.384744 O\n0.583519 0.731610 0.932725 O\n0.984662 0.873143 0.717581 O\n0.873143 0.984662 0.217581 O\n0.798351 0.532144 0.115256 O\n0.913107 0.564382 0.776202 O\n0.220656 0.938271 0.078085 O\n0.268390 0.416481 0.567275 O\n0.709818 0.374911 0.014078 O\n0.532144 0.798351 0.615256 O\n0.015338 0.126857 0.282419 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Na",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Na-O-P",
"density": 3.143991569820901,
"density_atomic": 0.08133437193262215,
"volume": 491.7969986063976,
"volume_molar": 7.404176877383126,
"formula_full": "Na6 Fe4 P6 O24",
"formula_reduced": "Na3Fe2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -291.20317148,
"energy_per_atom": -7.2800792869999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -265.69117148,
"band_gap": 2.1766000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.000083,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.338000Z",
"spacegroup": 15
},
{
"id": "mp-9783",
"created_at": "2022-09-04T14:40:05.917033Z",
"structure_string": "Ba3 As2 O8\n1.0\n7.401241 -2.940736 0.000000\n7.401241 2.940736 0.000000\n6.232798 0.000000 4.957673\nBa As O\n3 2 8\ndirect\n0.793031 0.793031 0.793031 Ba\n0.206969 0.206969 0.206969 Ba\n0.000000 0.000000 0.000000 Ba\n0.592783 0.592783 0.592783 As\n0.407218 0.407218 0.407217 As\n0.672178 0.672178 0.672178 O\n0.327822 0.327822 0.327822 O\n0.726194 0.726194 0.245575 O\n0.245575 0.726194 0.726194 O\n0.726194 0.245575 0.726194 O\n0.754425 0.273806 0.273806 O\n0.273806 0.273806 0.754425 O\n0.273806 0.754425 0.273806 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Ba",
"As",
"O"
],
"chemical_system": "As-Ba-O",
"density": 5.3078182535069836,
"density_atomic": 0.060238603409546676,
"volume": 215.80845610938826,
"volume_molar": 9.997145383761676,
"formula_full": "Ba3 As2 O8",
"formula_reduced": "Ba3(AsO4)2",
"formula_anonymous": "A2B3C8",
"energy": -89.65455335,
"energy_per_atom": -6.896504103846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.15855335,
"band_gap": 4.0639,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013828,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.569000Z",
"spacegroup": 166
}
]
}