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{
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{
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{
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{
"id": "mp-555486",
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"structure_string": "Li2 Eu2 P8 O24\n1.0\n3.594472 8.332120 0.000000\n-3.594472 8.332120 0.000000\n0.000000 5.857654 7.967094\nLi Eu P O\n2 2 8 24\ndirect\n0.797647 0.202353 0.250000 Li\n0.202353 0.797647 0.750000 Li\n0.699552 0.300448 0.750000 Eu\n0.300448 0.699552 0.250000 Eu\n0.916816 0.806131 0.662249 P\n0.083184 0.193869 0.337751 P\n0.804667 0.490555 0.902431 P\n0.195333 0.509445 0.097569 P\n0.193869 0.083184 0.837751 P\n0.509445 0.195333 0.597569 P\n0.490555 0.804667 0.402431 P\n0.806131 0.916816 0.162249 P\n0.719360 0.961557 0.587475 O\n0.038443 0.280640 0.912525 O\n0.743656 0.512187 0.775762 O\n0.329111 0.899374 0.953989 O\n0.059489 0.074732 0.296393 O\n0.100626 0.670889 0.546011 O\n0.899374 0.329111 0.453989 O\n0.329830 0.159877 0.658429 O\n0.840123 0.670170 0.841571 O\n0.256344 0.487813 0.224238 O\n0.961557 0.719360 0.087475 O\n0.487813 0.256344 0.724238 O\n0.669572 0.478380 0.081423 O\n0.670170 0.840123 0.341571 O\n0.521620 0.330428 0.418577 O\n0.074732 0.059489 0.796393 O\n0.478380 0.669572 0.581423 O\n0.330428 0.521620 0.918577 O\n0.512187 0.743656 0.275762 O\n0.940511 0.925268 0.703607 O\n0.159877 0.329830 0.158429 O\n0.280640 0.038443 0.412525 O\n0.670889 0.100626 0.046011 O\n0.925268 0.940511 0.203607 O\n",
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{
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"created_at": "2022-09-04T14:39:47.151338Z",
"structure_string": "Er1 Mn6 Sn6\n1.0\n2.726940 -4.723199 0.000000\n2.726940 4.723199 0.000000\n0.000000 0.000000 9.002830\nEr Mn Sn\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.751392 Mn\n0.500000 0.000000 0.751392 Mn\n0.000000 0.500000 0.751392 Mn\n0.500000 0.500000 0.248608 Mn\n0.500000 0.000000 0.248608 Mn\n0.000000 0.500000 0.248608 Mn\n0.666667 0.333333 0.000000 Sn\n0.333333 0.666667 0.000000 Sn\n0.666667 0.333333 0.500000 Sn\n0.333333 0.666667 0.500000 Sn\n0.000000 0.000000 0.666653 Sn\n0.000000 0.000000 0.333347 Sn\n",
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{
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"structure_string": "Na1 Nb6 S8\n1.0\n4.813799 -8.337744 0.000000\n4.813799 8.337744 0.000000\n0.000000 0.000000 3.432087\nNa Nb S\n1 6 8\ndirect\n0.000000 0.000000 0.500000 Na\n0.487364 0.374934 0.749701 Nb\n0.625066 0.112430 0.749701 Nb\n0.887570 0.512636 0.749701 Nb\n0.512636 0.625066 0.250299 Nb\n0.374934 0.887570 0.250299 Nb\n0.112430 0.487364 0.250299 Nb\n0.333333 0.666667 0.750119 S\n0.666667 0.333333 0.249881 S\n0.340747 0.054318 0.750686 S\n0.945682 0.286429 0.750686 S\n0.713571 0.659253 0.750686 S\n0.659253 0.945682 0.249314 S\n0.054318 0.713571 0.249314 S\n0.286429 0.340747 0.249314 S\n",
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{
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"structure_string": "Pr8 Zn8 Rh8\n1.0\n4.058422 0.000000 0.000000\n0.000000 7.337890 0.000000\n0.000000 0.000000 16.648954\nPr Zn Rh\n8 8 8\ndirect\n0.750000 0.452895 0.216526 Pr\n0.750000 0.952895 0.283474 Pr\n0.750000 0.832461 0.060544 Pr\n0.250000 0.047105 0.716526 Pr\n0.250000 0.167539 0.939456 Pr\n0.250000 0.547105 0.783474 Pr\n0.750000 0.332461 0.439456 Pr\n0.250000 0.667539 0.560544 Pr\n0.250000 0.998596 0.439534 Zn\n0.750000 0.501404 0.939534 Zn\n0.750000 0.001404 0.560466 Zn\n0.250000 0.625577 0.349741 Zn\n0.750000 0.374423 0.650259 Zn\n0.750000 0.874423 0.849741 Zn\n0.250000 0.498596 0.060466 Zn\n0.250000 0.125577 0.150259 Zn\n0.250000 0.241885 0.564924 Rh\n0.750000 0.258115 0.064924 Rh\n0.250000 0.247972 0.314139 Rh\n0.750000 0.252028 0.814139 Rh\n0.250000 0.741885 0.935076 Rh\n0.750000 0.752028 0.685861 Rh\n0.750000 0.758115 0.435076 Rh\n0.250000 0.747972 0.185861 Rh\n",
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{
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{
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"structure_string": "Cr8 Ni50 Mo17\n1.0\n9.262604 0.000000 0.000000\n-2.590180 9.565049 0.000000\n-4.592477 -1.528861 10.096612\nCr Ni Mo\n8 50 17\ndirect\n0.642137 0.037506 0.714556 Cr\n0.479922 0.279237 0.040555 Cr\n0.756476 0.362205 0.484010 Cr\n0.682369 0.476808 0.635636 Cr\n0.321151 0.520427 0.360441 Cr\n0.080033 0.879899 0.839816 Cr\n0.717206 0.923549 0.564761 Cr\n0.360810 0.960312 0.280077 Cr\n0.865067 0.199896 0.929212 Ni\n0.512449 0.242581 0.653435 Ni\n0.152147 0.285691 0.373505 Ni\n0.428461 0.359877 0.815869 Ni\n0.063972 0.401274 0.532857 Ni\n0.979256 0.519235 0.689103 Ni\n0.908355 0.645375 0.850033 Ni\n0.783723 0.321416 0.092173 Ni\n0.705128 0.438535 0.253865 Ni\n0.349798 0.479709 0.974501 Ni\n0.626783 0.558514 0.416727 Ni\n0.269967 0.601067 0.137269 Ni\n0.550387 0.681077 0.570808 Ni\n0.193404 0.724512 0.293656 Ni\n0.470337 0.805291 0.731337 Ni\n0.108910 0.841303 0.454859 Ni\n0.384427 0.921467 0.893559 Ni\n0.024606 0.961573 0.616599 Ni\n0.941722 0.077875 0.769646 Ni\n0.826620 0.761501 0.011709 Ni\n0.747730 0.883018 0.173433 Ni\n0.664288 0.000573 0.336599 Ni\n0.309783 0.043948 0.054056 Ni\n0.590159 0.120656 0.493537 Ni\n0.229866 0.159316 0.213747 Ni\n0.176064 0.238028 0.987498 Ni\n0.806241 0.276833 0.702145 Ni\n0.457924 0.322189 0.429542 Ni\n0.731640 0.399389 0.862896 Ni\n0.376303 0.438773 0.584787 Ni\n0.291122 0.558692 0.745431 Ni\n0.210446 0.679692 0.906934 Ni\n0.095017 0.358922 0.149262 Ni\n0.016021 0.478797 0.306949 Ni\n0.648686 0.513811 0.027091 Ni\n0.928563 0.594319 0.467182 Ni\n0.572569 0.638968 0.188461 Ni\n0.849674 0.719150 0.629020 Ni\n0.491029 0.758187 0.350259 Ni\n0.771851 0.841680 0.782208 Ni\n0.420065 0.881822 0.507836 Ni\n0.690513 0.959398 0.942522 Ni\n0.336917 0.999150 0.667165 Ni\n0.251797 0.115672 0.830334 Ni\n0.134062 0.800727 0.066072 Ni\n0.055923 0.917492 0.226642 Ni\n0.972463 0.038832 0.387388 Ni\n0.610453 0.081177 0.106600 Ni\n0.886739 0.156381 0.546321 Ni\n0.530474 0.196646 0.267349 Ni\n0.001914 0.997172 0.994901 Mo\n0.284557 0.077632 0.435815 Mo\n0.559570 0.160072 0.879475 Mo\n0.201169 0.199022 0.599551 Mo\n0.118131 0.318314 0.759105 Mo\n0.039837 0.439841 0.919710 Mo\n0.920106 0.120506 0.159610 Mo\n0.837276 0.242732 0.324911 Mo\n0.400897 0.399056 0.200418 Mo\n0.602106 0.597582 0.794475 Mo\n0.243738 0.637903 0.515917 Mo\n0.519642 0.719909 0.959077 Mo\n0.156817 0.762569 0.683484 Mo\n0.959636 0.560685 0.079139 Mo\n0.879587 0.680546 0.242193 Mo\n0.796617 0.802873 0.406397 Mo\n0.438398 0.843636 0.125985 Mo\n",
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{
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"id": "mp-2544",
"created_at": "2022-09-04T14:39:47.295342Z",
"structure_string": "Zr2 Be17\n1.0\n4.252007 -3.757837 0.000000\n4.252007 3.757837 0.000000\n0.930907 0.000000 5.597706\nZr Be\n2 17\ndirect\n0.162629 0.162629 0.162629 Zr\n0.837371 0.837371 0.837371 Zr\n0.403463 0.403463 0.403463 Be\n0.596537 0.596537 0.596537 Be\n0.500000 0.500000 0.000000 Be\n0.500000 0.000000 0.500000 Be\n0.000000 0.500000 0.500000 Be\n0.213308 0.786692 0.500000 Be\n0.786692 0.500000 0.213308 Be\n0.500000 0.213308 0.786692 Be\n0.786692 0.213308 0.500000 Be\n0.213308 0.500000 0.786692 Be\n0.500000 0.786692 0.213308 Be\n0.659439 0.157097 0.157097 Be\n0.157097 0.157097 0.659439 Be\n0.157097 0.659439 0.157097 Be\n0.842903 0.340561 0.842903 Be\n0.340561 0.842903 0.842903 Be\n0.842903 0.842903 0.340561 Be\n",
"nsites": 19,
"nelements": 2,
"elements": [
"Zr",
"Be"
],
"chemical_system": "Be-Zr",
"density": 3.11580557750263,
"density_atomic": 0.10621396251622739,
"volume": 178.88420269695877,
"volume_molar": 5.66982025463925,
"formula_full": "Zr2 Be17",
"formula_reduced": "Zr2Be17",
"formula_anonymous": "A2B17",
"energy": -85.17318711999998,
"energy_per_atom": -4.482799322105262,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.17318711999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.6e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.022000Z",
"spacegroup": 166
},
{
"id": "mp-647606",
"created_at": "2022-09-04T14:39:47.307368Z",
"structure_string": "Cu12 Sb4 S12\n1.0\n-5.043658 5.043658 5.043658\n5.043658 -5.043658 5.043658\n5.043658 5.043658 -5.043658\nCu Sb S\n12 4 12\ndirect\n0.815911 0.815911 0.000000 Cu\n0.750000 0.250000 0.500000 Cu\n0.500000 0.250000 0.750000 Cu\n0.750000 0.500000 0.250000 Cu\n0.000000 0.184089 0.184089 Cu\n0.184089 0.184089 0.000000 Cu\n0.184089 0.000000 0.184089 Cu\n0.250000 0.750000 0.500000 Cu\n0.815911 0.000000 0.815911 Cu\n0.250000 0.500000 0.750000 Cu\n0.500000 0.750000 0.250000 Cu\n0.000000 0.815911 0.815911 Cu\n0.000000 0.449953 0.000000 Sb\n0.449953 0.000000 0.000000 Sb\n0.550047 0.550047 0.550047 Sb\n0.000000 0.000000 0.449953 Sb\n0.225685 0.470915 0.470915 S\n0.000000 0.754770 0.529085 S\n0.774315 0.245230 0.245230 S\n0.470915 0.470915 0.225685 S\n0.245230 0.774315 0.245230 S\n0.470915 0.225685 0.470915 S\n0.000000 0.529085 0.754770 S\n0.754770 0.529085 0.000000 S\n0.754770 0.000000 0.529085 S\n0.245230 0.245230 0.774315 S\n0.529085 0.754770 0.000000 S\n0.529085 0.000000 0.754770 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Cu",
"Sb",
"S"
],
"chemical_system": "Cu-S-Sb",
"density": 5.2881422447051465,
"density_atomic": 0.054558340150872436,
"volume": 513.2120941100928,
"volume_molar": 11.03798382309052,
"formula_full": "Cu12 Sb4 S12",
"formula_reduced": "Cu3SbS3",
"formula_anonymous": "AB3C3",
"energy": -126.18778898,
"energy_per_atom": -4.506706749285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.15178898,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0477012,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.124000Z",
"spacegroup": 217
}
]
}