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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": "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",
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"density": 7.532449293715289,
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"updated_at": "2021-11-28T01:34:51.793000Z",
"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",
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"volume": 254.6944032593869,
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"formula_full": "Mn8 O12 F4",
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{
"id": "mp-755964",
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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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"density": 4.698149993121987,
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"updated_at": "2021-11-28T01:34:45.819000Z",
"spacegroup": 4
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{
"id": "mp-1021909",
"created_at": "2022-09-04T14:40:08.810002Z",
"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,
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"elements": [
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"density": 3.3301079234837805,
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"volume": 322.3569329659646,
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"formula_full": "Mg12 Ni2 Sn2",
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"spacegroup": 38
},
{
"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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],
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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",
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"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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{
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"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",
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{
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"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",
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{
"id": "mp-649334",
"created_at": "2022-09-04T14:40:08.840648Z",
"structure_string": "Fe4 S4 Cl28\n1.0\n12.559437 0.000000 0.000000\n0.000000 6.527972 0.000000\n0.000000 2.779420 13.348351\nFe S Cl\n4 4 28\ndirect\n0.517840 0.610555 0.767675 Fe\n0.017840 0.389445 0.732325 Fe\n0.482160 0.389445 0.232325 Fe\n0.982160 0.610555 0.267675 Fe\n0.253197 0.971420 0.082004 S\n0.753197 0.028580 0.417996 S\n0.746803 0.028580 0.917996 S\n0.246803 0.971420 0.582004 S\n0.349069 0.147470 0.979328 Cl\n0.853227 0.816451 0.887395 Cl\n0.922963 0.390705 0.403200 Cl\n0.577037 0.390705 0.903200 Cl\n0.146773 0.183549 0.112605 Cl\n0.946824 0.495493 0.129226 Cl\n0.053176 0.504507 0.870774 Cl\n0.446824 0.504507 0.370774 Cl\n0.407490 0.078344 0.242823 Cl\n0.077037 0.609295 0.596800 Cl\n0.166086 0.814311 0.996273 Cl\n0.157103 0.640539 0.277570 Cl\n0.646773 0.816451 0.387395 Cl\n0.342897 0.640539 0.777570 Cl\n0.422963 0.609295 0.096800 Cl\n0.907490 0.921656 0.257177 Cl\n0.150931 0.147470 0.479328 Cl\n0.092510 0.078344 0.742823 Cl\n0.553176 0.495493 0.629226 Cl\n0.833914 0.185689 0.003727 Cl\n0.842897 0.359461 0.722430 Cl\n0.333914 0.814311 0.496273 Cl\n0.353227 0.183549 0.612605 Cl\n0.666086 0.185689 0.503727 Cl\n0.657103 0.359461 0.222430 Cl\n0.650931 0.852530 0.020672 Cl\n0.849069 0.852530 0.520672 Cl\n0.592510 0.921656 0.757177 Cl\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Fe",
"S",
"Cl"
],
"chemical_system": "Cl-Fe-S",
"density": 2.039750164098782,
"density_atomic": 0.032894737717731264,
"volume": 1094.399970868134,
"volume_molar": 18.307307423077226,
"formula_full": "Fe4 S4 Cl28",
"formula_reduced": "FeSCl7",
"formula_anonymous": "ABC7",
"energy": -135.77803706,
"energy_per_atom": -3.771612140555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.58603706,
"band_gap": 1.4664,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.000064,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.576000Z",
"spacegroup": 14
},
{
"id": "mp-628583",
"created_at": "2022-09-04T14:40:08.820920Z",
"structure_string": "Na4 C8 N12\n1.0\n15.128104 0.000000 0.000000\n0.000000 3.607171 0.000000\n0.000000 3.252756 6.519852\nNa C N\n4 8 12\ndirect\n0.912483 0.380624 0.358264 Na\n0.087517 0.619376 0.641736 Na\n0.412483 0.619376 0.141736 Na\n0.587517 0.380624 0.858264 Na\n0.083160 0.100452 0.154167 C\n0.226483 0.223971 0.042777 C\n0.416840 0.100452 0.654167 C\n0.916840 0.899548 0.845833 C\n0.773517 0.776029 0.957223 C\n0.273517 0.223971 0.542777 C\n0.583160 0.899548 0.345833 C\n0.726483 0.776029 0.457223 C\n0.025423 0.953705 0.275307 N\n0.304256 0.196647 0.058089 N\n0.641649 0.727220 0.489016 N\n0.804256 0.803353 0.441911 N\n0.974577 0.046295 0.724693 N\n0.195744 0.196647 0.558089 N\n0.695744 0.803353 0.941911 N\n0.358351 0.272780 0.510984 N\n0.141649 0.272780 0.010984 N\n0.474577 0.953705 0.775307 N\n0.858351 0.727220 0.989016 N\n0.525423 0.046295 0.224693 N\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Na",
"C",
"N"
],
"chemical_system": "C-N-Na",
"density": 1.6621211818241612,
"density_atomic": 0.06745626206295324,
"volume": 355.7860940708827,
"volume_molar": 8.927474745606071,
"formula_full": "Na4 C8 N12",
"formula_reduced": "NaC2N3",
"formula_anonymous": "AB2C3",
"energy": -184.78020195,
"energy_per_atom": -7.69917508125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.44820195,
"band_gap": 4.5205,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017636,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.433000Z",
"spacegroup": 14
}
]
}