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{
"id": "mp-1104368",
"created_at": "2022-09-04T14:48:28.414498Z",
"structure_string": "Li4 Pr4 Ge6\n1.0\n2.240669 -9.445292 0.000000\n2.240669 9.445292 0.000000\n0.000000 0.000000 7.003361\nLi Pr Ge\n4 4 6\ndirect\n0.809572 0.190428 0.438145 Li\n0.190428 0.809572 0.561855 Li\n0.809572 0.190428 0.061855 Li\n0.190428 0.809572 0.938145 Li\n0.551909 0.448091 0.750000 Pr\n0.448091 0.551909 0.250000 Pr\n0.341915 0.658085 0.750000 Pr\n0.658085 0.341915 0.250000 Pr\n0.938559 0.061441 0.931368 Ge\n0.061441 0.938559 0.068632 Ge\n0.938559 0.061441 0.568632 Ge\n0.061441 0.938559 0.431368 Ge\n0.719893 0.280107 0.750000 Ge\n0.280107 0.719893 0.250000 Ge\n",
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{
"id": "mp-1214333",
"created_at": "2022-09-04T14:48:29.234157Z",
"structure_string": "C48 Br8 F32\n1.0\n8.291710 0.000000 0.000000\n0.000000 12.468421 0.000000\n0.000000 2.919487 12.693436\nC Br F\n48 8 32\ndirect\n0.294594 0.673423 0.516347 C\n0.705406 0.326577 0.483653 C\n0.794595 0.326577 0.983653 C\n0.205406 0.673423 0.016347 C\n0.340363 0.572537 0.580861 C\n0.659637 0.427463 0.419139 C\n0.840363 0.427463 0.919139 C\n0.159637 0.572537 0.080861 C\n0.063201 0.524424 0.624711 C\n0.936799 0.475576 0.375289 C\n0.563201 0.475576 0.875289 C\n0.436799 0.524424 0.124711 C\n0.511268 0.818930 0.507650 C\n0.488732 0.181070 0.492350 C\n0.011268 0.181070 0.992350 C\n0.988732 0.818930 0.007650 C\n0.226758 0.497908 0.634711 C\n0.773242 0.502092 0.365289 C\n0.726758 0.502092 0.865289 C\n0.273242 0.497908 0.134711 C\n0.861498 0.901802 0.841524 C\n0.138502 0.098198 0.158476 C\n0.361498 0.098198 0.658476 C\n0.638502 0.901802 0.341524 C\n0.879525 0.893427 0.949617 C\n0.120475 0.106573 0.050383 C\n0.379525 0.106573 0.550383 C\n0.620475 0.893427 0.449617 C\n0.083269 0.751277 0.958155 C\n0.916731 0.248723 0.041845 C\n0.583269 0.248723 0.541845 C\n0.416731 0.751277 0.458155 C\n0.014608 0.625212 0.561924 C\n0.985392 0.374788 0.438076 C\n0.514608 0.374788 0.938076 C\n0.485392 0.625212 0.061924 C\n0.062154 0.760798 0.849750 C\n0.937846 0.239202 0.150250 C\n0.562154 0.239202 0.650250 C\n0.437846 0.760798 0.349750 C\n0.953639 0.835438 0.790982 C\n0.046361 0.164562 0.209018 C\n0.453639 0.164562 0.709018 C\n0.546361 0.835438 0.290982 C\n0.128992 0.698826 0.508076 C\n0.871008 0.301174 0.491924 C\n0.628992 0.301174 0.991924 C\n0.371008 0.698826 0.008076 C\n0.494117 0.810426 0.653698 Br\n0.505883 0.189574 0.346302 Br\n0.994117 0.189574 0.846302 Br\n0.005883 0.810426 0.153698 Br\n0.442313 0.834843 0.926091 Br\n0.557687 0.165157 0.073909 Br\n0.942313 0.165157 0.573909 Br\n0.057687 0.834843 0.426091 Br\n0.754235 0.973458 0.786281 F\n0.245765 0.026542 0.213719 F\n0.254235 0.026542 0.713719 F\n0.745765 0.973458 0.286281 F\n0.273636 0.400489 0.695078 F\n0.726364 0.599511 0.304922 F\n0.773636 0.599511 0.804922 F\n0.226364 0.400489 0.195078 F\n0.855414 0.648270 0.553740 F\n0.144586 0.351730 0.446260 F\n0.355414 0.351730 0.946260 F\n0.644586 0.648270 0.053740 F\n0.786545 0.957562 0.996346 F\n0.213455 0.042438 0.003654 F\n0.286545 0.042438 0.503654 F\n0.713455 0.957562 0.496346 F\n0.997978 0.455323 0.907056 F\n0.002022 0.544677 0.092944 F\n0.497978 0.544677 0.592944 F\n0.502022 0.455323 0.407056 F\n0.451810 0.547617 0.825932 F\n0.548190 0.452383 0.174068 F\n0.951810 0.452383 0.674068 F\n0.048190 0.547617 0.325932 F\n0.149430 0.697159 0.798653 F\n0.850570 0.302841 0.201347 F\n0.649430 0.302841 0.701347 F\n0.350570 0.697159 0.298653 F\n0.938756 0.844819 0.686293 F\n0.061244 0.155181 0.313707 F\n0.438756 0.155181 0.813707 F\n0.561244 0.844819 0.186293 F\n",
"nsites": 88,
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"elements": [
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"volume": 1312.3049287797828,
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"formula_full": "C48 Br8 F32",
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"spacegroup": 14
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{
"id": "mp-1219689",
"created_at": "2022-09-04T14:48:28.548134Z",
"structure_string": "Rb24 Cu4 Ag4 O16\n1.0\n9.144978 0.000000 0.000000\n0.000000 9.144978 0.000000\n0.000000 0.000000 14.385692\nRb Cu Ag O\n24 4 4 16\ndirect\n0.033999 0.061677 0.748047 Rb\n0.966001 0.938323 0.248047 Rb\n0.061677 0.966001 0.498047 Rb\n0.938323 0.033999 0.998047 Rb\n0.439969 0.463925 0.751480 Rb\n0.560031 0.536075 0.251480 Rb\n0.463925 0.560031 0.501480 Rb\n0.536075 0.439969 0.001480 Rb\n0.447389 0.055080 0.749879 Rb\n0.552611 0.944920 0.249879 Rb\n0.055080 0.552611 0.499879 Rb\n0.944920 0.447389 0.999879 Rb\n0.026398 0.472319 0.749892 Rb\n0.973602 0.527681 0.249892 Rb\n0.472319 0.973602 0.499892 Rb\n0.527681 0.026398 0.999892 Rb\n0.341887 0.263604 0.358734 Rb\n0.658113 0.736396 0.858734 Rb\n0.263604 0.658113 0.108734 Rb\n0.736396 0.341887 0.608734 Rb\n0.236440 0.153603 0.141272 Rb\n0.763560 0.846397 0.641272 Rb\n0.153603 0.763560 0.891272 Rb\n0.846397 0.236440 0.391272 Rb\n0.762667 0.738532 0.084350 Cu\n0.237333 0.261468 0.584350 Cu\n0.738532 0.237333 0.834350 Cu\n0.261468 0.762667 0.334350 Cu\n0.760676 0.737195 0.415460 Ag\n0.239324 0.262805 0.915460 Ag\n0.737195 0.239324 0.165460 Ag\n0.262805 0.760676 0.665460 Ag\n0.735519 0.436346 0.830978 O\n0.264481 0.563654 0.330978 O\n0.436346 0.264481 0.580978 O\n0.563654 0.735519 0.080978 O\n0.039970 0.763100 0.669278 O\n0.960030 0.236900 0.169278 O\n0.763100 0.960030 0.419278 O\n0.236900 0.039970 0.919278 O\n0.486344 0.759741 0.666531 O\n0.513656 0.240259 0.166531 O\n0.759741 0.513656 0.416531 O\n0.240259 0.486344 0.916531 O\n0.738331 0.037309 0.834100 O\n0.261669 0.962691 0.334100 O\n0.037309 0.261669 0.584100 O\n0.962691 0.738331 0.084100 O\n",
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"density_atomic": 0.039897450957192986,
"volume": 1203.0843787865158,
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"formula_full": "Rb24 Cu4 Ag4 O16",
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"energy": -186.91028207,
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{
"id": "mp-757971",
"created_at": "2022-09-04T14:48:25.852928Z",
"structure_string": "Li7 Cr2 O8\n1.0\n5.176621 0.000000 0.000000\n1.898122 4.826238 0.000000\n0.948492 2.377296 7.378787\nLi Cr O\n7 2 8\ndirect\n0.762806 0.237670 0.994631 Li\n0.276718 0.202055 0.202367 Li\n0.741402 0.038898 0.452263 Li\n0.261270 0.948260 0.562416 Li\n0.755080 0.499374 0.588715 Li\n0.711072 0.808964 0.802566 Li\n0.240239 0.770951 0.989114 Li\n0.713600 0.602326 0.235064 Cr\n0.275640 0.388680 0.762803 Cr\n0.838626 0.801678 0.039776 O\n0.518051 0.443419 0.171404 O\n0.961973 0.310216 0.378746 O\n0.543750 0.831136 0.365951 O\n0.479055 0.163287 0.633095 O\n0.002511 0.697084 0.631636 O\n0.500892 0.563293 0.802163 O\n0.163370 0.182817 0.972506 O\n",
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"formula_full": "Li7 Cr2 O8",
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{
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{
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{
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{
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{
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{
"id": "mp-1248520",
"created_at": "2022-09-04T14:48:28.652150Z",
"structure_string": "Al20 Bi12 S48\n1.0\n7.264644 -0.024948 0.000022\n-0.025010 7.264725 -0.000131\n0.000100 -0.000595 36.071801\nAl Bi S\n20 12 48\ndirect\n0.249985 0.749998 0.001225 Al\n0.249953 0.750029 0.331785 Al\n0.249918 0.749988 0.091329 Al\n0.250000 0.749984 0.416034 Al\n0.250014 0.749995 0.743582 Al\n0.250002 0.750001 0.501271 Al\n0.250000 0.749995 0.831797 Al\n0.749929 0.249949 0.253092 Al\n0.749986 0.250004 0.582019 Al\n0.749929 0.250017 0.168896 Al\n0.750007 0.249995 0.494981 Al\n0.750009 0.249999 0.843686 Al\n0.749997 0.249993 0.994869 Al\n0.750016 0.250001 0.343637 Al\n0.749999 0.249993 0.668922 Al\n0.250053 0.750015 0.243654 Al\n0.250020 0.750000 0.591385 Al\n0.250003 0.749999 0.916041 Al\n0.749974 0.249933 0.081946 Al\n0.750007 0.250008 0.753156 Al\n0.749777 0.750032 0.268469 Bi\n0.750014 0.749979 0.664450 Bi\n0.749990 0.750015 0.941362 Bi\n0.250009 0.250014 0.065527 Bi\n0.249974 0.249989 0.340714 Bi\n0.249981 0.249988 0.663940 Bi\n0.750561 0.750263 0.164090 Bi\n0.750015 0.750003 0.565713 Bi\n0.750007 0.749981 0.840557 Bi\n0.249932 0.250491 0.164027 Bi\n0.250019 0.249993 0.441399 Bi\n0.250015 0.249983 0.768372 Bi\n0.089026 0.587699 0.047763 S\n0.084562 0.580906 0.372308 S\n0.101943 0.520856 0.711708 S\n0.925249 0.092534 0.209314 S\n0.903135 0.073920 0.541029 S\n0.897042 0.034210 0.875370 S\n0.584440 0.081586 0.127281 S\n0.538286 0.077385 0.468479 S\n0.575118 0.104655 0.796293 S\n0.095273 0.919564 0.287296 S\n0.049893 0.916292 0.627341 S\n0.092464 0.921909 0.958675 S\n0.574658 0.407401 0.209331 S\n0.596881 0.426087 0.541029 S\n0.602966 0.465792 0.875368 S\n0.410928 0.912259 0.047771 S\n0.415415 0.919069 0.372311 S\n0.398047 0.979152 0.711708 S\n0.020485 0.602150 0.211767 S\n0.087776 0.589069 0.547849 S\n0.080822 0.584638 0.872309 S\n0.915511 0.418406 0.127283 S\n0.961728 0.422611 0.468480 S\n0.924907 0.395339 0.796296 S\n0.895526 0.424606 0.296259 S\n0.918471 0.415431 0.627331 S\n0.922649 0.461512 0.968409 S\n0.404712 0.580392 0.287305 S\n0.450109 0.583713 0.627342 S\n0.407533 0.578084 0.958671 S\n0.926010 0.096898 0.040926 S\n0.965670 0.102894 0.375394 S\n0.907577 0.074918 0.709372 S\n0.573993 0.403087 0.040936 S\n0.534325 0.397066 0.375392 S\n0.592430 0.425091 0.709377 S\n0.479753 0.897626 0.211795 S\n0.412255 0.910929 0.547850 S\n0.419183 0.915353 0.872309 S\n0.416418 0.550006 0.127218 S\n0.421867 0.592463 0.458691 S\n0.419429 0.595100 0.787260 S\n0.083445 0.949893 0.127239 S\n0.078150 0.907528 0.458696 S\n0.080581 0.904899 0.787263 S\n0.604427 0.075318 0.296272 S\n0.581526 0.084570 0.627330 S\n0.577311 0.038506 0.968412 S\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Al",
"Bi",
"S"
],
"chemical_system": "Al-Bi-S",
"density": 4.000697936581011,
"density_atomic": 0.042023650838978716,
"volume": 1903.6899080123856,
"volume_molar": 14.330360736802549,
"formula_full": "Al20 Bi12 S48",
"formula_reduced": "Al5(BiS4)3",
"formula_anonymous": "A3B5C12",
"energy": -397.5141197,
"energy_per_atom": -4.96892649625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -373.3701197,
"band_gap": 0.0308000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:43.543000Z",
"spacegroup": 37
},
{
"id": "mp-1221893",
"created_at": "2022-09-04T14:48:29.611503Z",
"structure_string": "Mn2 Co1 Ni1 Sb2\n1.0\n7.082551 -2.133594 0.000000\n7.082551 2.133594 0.000000\n6.439813 0.000000 3.639170\nMn Co Ni Sb\n2 1 1 2\ndirect\n0.749329 0.749329 0.749329 Mn\n0.250650 0.250650 0.250650 Mn\n0.999804 0.999804 0.999804 Co\n0.500122 0.500122 0.500122 Ni\n0.124370 0.124370 0.124370 Sb\n0.625724 0.625724 0.625724 Sb\n",
"nsites": 6,
"nelements": 4,
"elements": [
"Mn",
"Co",
"Ni",
"Sb"
],
"chemical_system": "Co-Mn-Ni-Sb",
"density": 7.111432465048092,
"density_atomic": 0.05455284684373937,
"volume": 109.98509421857194,
"volume_molar": 11.039095314768373,
"formula_full": "Mn2 Co1 Ni1 Sb2",
"formula_reduced": "Mn2CoNiSb2",
"formula_anonymous": "ABC2D2",
"energy": -38.38007156,
"energy_per_atom": -6.396678593333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -37.99607156,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 7.1314,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:43.532000Z",
"spacegroup": 160
},
{
"id": "mp-1227639",
"created_at": "2022-09-04T14:48:26.032894Z",
"structure_string": "Cd1 P6 Pb9 O26\n1.0\n7.414259 0.000000 0.000000\n0.031125 9.909717 0.000000\n0.018249 4.939325 8.595692\nCd P Pb O\n1 6 9 26\ndirect\n0.504192 0.332096 0.333859 Cd\n0.739766 0.622938 0.977591 P\n0.741392 0.401313 0.620874 P\n0.740362 0.978888 0.401943 P\n0.256805 0.373605 0.031902 P\n0.256970 0.594872 0.370607 P\n0.256557 0.032953 0.596144 P\n0.729728 0.992804 0.769742 Pb\n0.737760 0.235901 0.996299 Pb\n0.734617 0.769072 0.235678 Pb\n0.241113 0.003016 0.234436 Pb\n0.236457 0.759394 0.009578 Pb\n0.239973 0.229935 0.766823 Pb\n0.997035 0.664407 0.666411 Pb\n0.491618 0.663787 0.668165 Pb\n0.994545 0.331011 0.336590 Pb\n0.726823 0.511123 0.155992 O\n0.728560 0.333044 0.509834 O\n0.727735 0.157083 0.336223 O\n0.243990 0.492376 0.855484 O\n0.243259 0.654079 0.488298 O\n0.243023 0.855988 0.656028 O\n0.574724 0.737692 0.914020 O\n0.577959 0.351843 0.735607 O\n0.577084 0.916559 0.349539 O\n0.082538 0.272811 0.093215 O\n0.081181 0.633483 0.269886 O\n0.081560 0.096034 0.634847 O\n0.416007 0.257117 0.067896 O\n0.412855 0.680971 0.251087 O\n0.414969 0.067603 0.678408 O\n0.911609 0.728295 0.933475 O\n0.915044 0.344480 0.722963 O\n0.913329 0.933754 0.343283 O\n0.746005 0.532010 0.886630 O\n0.745216 0.583798 0.526331 O\n0.744154 0.889226 0.584918 O\n0.285103 0.461591 0.125474 O\n0.289432 0.415711 0.454862 O\n0.286459 0.126732 0.415885 O\n0.685971 0.994619 0.992304 O\n0.186520 0.985988 0.000868 O\n",
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"elements": [
"Cd",
"P",
"Pb",
"O"
],
"chemical_system": "Cd-O-P-Pb",
"density": 6.781050570904506,
"density_atomic": 0.0665027247693682,
"volume": 631.553070128423,
"volume_molar": 9.05547972791313,
"formula_full": "Cd1 P6 Pb9 O26",
"formula_reduced": "CdP6Pb9O26",
"formula_anonymous": "AB6C9D26",
"energy": -288.36854155000003,
"energy_per_atom": -6.865917655952382,
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"formation_energy": null,
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"energy_uncorrected": -270.50654155,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:39:43.526000Z",
"spacegroup": 1
}
]
}