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{
"id": "mp-2116",
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"structure_string": "Zr2 Mn4\n1.0\n0.000000 3.517808 3.517808\n3.517808 0.000000 3.517808\n3.517808 3.517808 0.000000\nZr Mn\n2 4\ndirect\n0.750000 0.750000 0.750000 Zr\n0.500000 0.500000 0.500000 Zr\n0.125000 0.625000 0.125000 Mn\n0.125000 0.125000 0.625000 Mn\n0.625000 0.125000 0.125000 Mn\n0.125000 0.125000 0.125000 Mn\n",
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{
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},
{
"id": "mp-1212509",
"created_at": "2022-09-04T14:45:58.834456Z",
"structure_string": "Ho12 Ni6 Pb1\n1.0\n-4.842297 4.842297 4.842297\n4.842297 -4.842297 4.842297\n4.842297 4.842297 -4.842297\nHo Ni Pb\n12 6 1\ndirect\n0.812157 0.694521 0.506679 Ho\n0.187843 0.305479 0.493321 Ho\n0.187843 0.694521 0.882364 Ho\n0.812157 0.305479 0.117636 Ho\n0.694521 0.506679 0.812157 Ho\n0.305479 0.493321 0.187843 Ho\n0.694521 0.882364 0.187843 Ho\n0.305479 0.117636 0.812157 Ho\n0.506679 0.812157 0.694521 Ho\n0.493321 0.187843 0.305479 Ho\n0.117636 0.812157 0.305479 Ho\n0.882364 0.187843 0.694521 Ho\n0.876540 0.376540 0.500000 Ni\n0.123460 0.623460 0.500000 Ni\n0.376540 0.500000 0.876540 Ni\n0.623460 0.500000 0.123460 Ni\n0.500000 0.876540 0.376540 Ni\n0.500000 0.123460 0.623460 Ni\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 19,
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"elements": [
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"density": 9.281456880986964,
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"volume": 454.16562572909663,
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"formula_full": "Ho12 Ni6 Pb1",
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{
"id": "mp-1274229",
"created_at": "2022-09-04T14:45:58.834776Z",
"structure_string": "Sr4 Cr2 Os2 O12\n1.0\n2.814380 -4.876315 0.000916\n2.816522 1.625753 4.536029\n-5.632418 -3.253563 4.536464\nSr Cr Os O\n4 2 2 12\ndirect\n0.001047 0.504505 0.749070 Sr\n0.499083 0.995457 0.251047 Sr\n0.998956 0.495598 0.250977 Sr\n0.501004 0.004511 0.749005 Sr\n0.999854 0.000012 0.499996 Cr\n0.499821 0.500024 0.999917 Cr\n0.499923 0.499967 0.499910 Os\n0.999982 0.000048 0.999978 Os\n0.731563 0.235191 0.521926 O\n0.216348 0.721658 0.024703 O\n0.235086 0.268314 0.477635 O\n0.722886 0.782635 0.974470 O\n0.052297 0.997865 0.752672 O\n0.543524 0.500511 0.251834 O\n0.268584 0.764872 0.478194 O\n0.783644 0.278292 0.975340 O\n0.764917 0.731626 0.522455 O\n0.277186 0.217293 0.025538 O\n0.947831 0.002122 0.247399 O\n0.456466 0.499500 0.747935 O\n",
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"density": 6.84341970740414,
"density_atomic": 0.0802629924716756,
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"spacegroup": 2
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{
"id": "mp-1025286",
"created_at": "2022-09-04T14:45:58.848321Z",
"structure_string": "Rb2 Zn1 F4\n1.0\n-2.110587 2.110587 6.925670\n2.110587 -2.110587 6.925670\n2.110587 2.110587 -6.925670\nRb Zn F\n2 1 4\ndirect\n0.354803 0.354803 0.000000 Rb\n0.645197 0.645197 0.000000 Rb\n0.000000 0.000000 0.000000 Zn\n0.147178 0.147178 0.000000 F\n0.852822 0.852822 0.000000 F\n0.500000 0.000000 0.500000 F\n0.000000 0.500000 0.500000 F\n",
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"formula_full": "Rb2 Zn1 F4",
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"formula_anonymous": "AB2C4",
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"spacegroup": 139
},
{
"id": "mp-677384",
"created_at": "2022-09-04T14:45:58.862141Z",
"structure_string": "Na3 La3 H6 S6 O27\n1.0\n3.601313 -6.237657 0.000000\n3.601313 6.237657 0.000000\n0.000000 0.000000 12.815949\nNa La H S O\n3 3 6 6 27\ndirect\n0.475584 0.997402 0.832438 Na\n0.521818 0.524416 0.499105 Na\n0.002598 0.478182 0.165771 Na\n0.561173 0.559214 0.999010 La\n0.440786 0.001959 0.332343 La\n0.998041 0.438827 0.665676 La\n0.037870 0.941455 0.038086 H\n0.058545 0.096415 0.371420 H\n0.091993 0.058804 0.622083 H\n0.903585 0.962130 0.704753 H\n0.966811 0.908007 0.288750 H\n0.941196 0.033189 0.955416 H\n0.003183 0.438376 0.918962 S\n0.435193 0.996817 0.585629 S\n0.561624 0.564807 0.252296 S\n0.559844 0.557681 0.746050 S\n0.442319 0.002163 0.079384 S\n0.997837 0.440156 0.412717 S\n0.136123 0.621040 0.342349 O\n0.120354 0.618917 0.843653 O\n0.246499 0.871737 0.144300 O\n0.252405 0.845786 0.652497 O\n0.128263 0.374763 0.477633 O\n0.154214 0.406619 0.985830 O\n0.484917 0.863877 0.009015 O\n0.498564 0.879646 0.510320 O\n0.093650 0.004890 0.329478 O\n0.381083 0.501436 0.176986 O\n0.378960 0.515083 0.675682 O\n0.593381 0.747595 0.319163 O\n0.625237 0.753501 0.810967 O\n0.518564 0.383751 0.322689 O\n0.496586 0.376920 0.821184 O\n0.370011 0.127645 0.520833 O\n0.410119 0.152905 0.012489 O\n0.757634 0.629989 0.187500 O\n0.742787 0.589881 0.679155 O\n0.911240 0.906350 0.996144 O\n0.616249 0.134814 0.656023 O\n0.623080 0.119666 0.154517 O\n0.880334 0.503414 0.487851 O\n0.865186 0.481436 0.989356 O\n0.847095 0.257213 0.345822 O\n0.872355 0.242366 0.854167 O\n0.995110 0.088760 0.662811 O\n",
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"volume": 575.7886831019713,
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"formula_full": "Na3 La3 H6 S6 O27",
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{
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"structure_string": "Pb2\n1.0\n4.331315 0.000000 2.500686\n1.443772 4.083603 2.500686\n0.000000 0.000000 5.001372\nPb\n2\ndirect\n0.875000 0.875000 0.875000 Pb\n0.125000 0.125000 0.125000 Pb\n",
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"spacegroup": 227
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{
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"structure_string": "V2 P2 O10\n1.0\n6.251617 0.000000 0.000000\n0.000000 6.251617 0.000000\n0.000000 0.000000 4.659819\nV P O\n2 2 10\ndirect\n0.500000 0.000000 0.391527 V\n0.000000 0.500000 0.608473 V\n0.000000 0.000000 0.500000 P\n0.500000 0.500000 0.500000 P\n0.700238 0.500000 0.696370 O\n0.000000 0.799762 0.696370 O\n0.000000 0.500000 0.264884 O\n0.500000 0.000000 0.735116 O\n0.000000 0.200238 0.696370 O\n0.299762 0.500000 0.696370 O\n0.200238 0.000000 0.303630 O\n0.500000 0.299762 0.303630 O\n0.500000 0.700238 0.303630 O\n0.799762 0.000000 0.303630 O\n",
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{
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{
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{
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"structure_string": "Sr2 Eu2 In2 Bi2 O12\n1.0\n5.874061 -0.003206 -0.004510\n-0.003179 6.032678 -0.007102\n-0.006102 -0.009420 8.389426\nSr Eu In Bi O\n2 2 2 2 12\ndirect\n0.511719 0.548391 0.249358 Sr\n0.488281 0.451609 0.750642 Sr\n0.985699 0.054189 0.249990 Eu\n0.014301 0.945811 0.750010 Eu\n0.500000 0.000000 0.000000 In\n0.000000 0.500000 0.500000 In\n0.000000 0.500000 0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.193043 0.194756 0.944419 O\n0.296822 0.707991 0.556603 O\n0.806957 0.805244 0.055581 O\n0.703178 0.292009 0.443397 O\n0.296295 0.707988 0.944271 O\n0.196215 0.194767 0.555765 O\n0.703705 0.292012 0.055729 O\n0.803785 0.805233 0.444235 O\n0.387544 0.968583 0.252182 O\n0.097244 0.453612 0.251650 O\n0.612456 0.031417 0.747818 O\n0.902756 0.546388 0.748350 O\n",
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{
"id": "mp-1100638",
"created_at": "2022-09-04T14:45:58.903609Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.455664 2.586881 0.000000\n-1.455664 2.586881 0.000000\n0.000000 1.320071 38.668953\nLi Mn Co O\n9 2 5 16\ndirect\n0.692163 0.692163 0.932802 Li\n0.059264 0.059264 0.814834 Li\n0.435993 0.435993 0.689457 Li\n0.813044 0.813044 0.561229 Li\n0.187716 0.187716 0.437227 Li\n0.562796 0.562796 0.312346 Li\n0.936606 0.936606 0.187701 Li\n0.311558 0.311558 0.064127 Li\n0.374028 0.374028 0.875014 Li\n0.001980 0.001980 0.000410 Mn\n0.124506 0.124506 0.625041 Mn\n0.746683 0.746683 0.750479 Co\n0.500104 0.500104 0.499711 Co\n0.874893 0.874893 0.374973 Co\n0.249631 0.249631 0.249655 Co\n0.625479 0.625479 0.125289 Co\n0.363622 0.363622 0.972792 O\n0.718619 0.718619 0.844268 O\n0.093760 0.093760 0.720389 O\n0.492666 0.492666 0.595986 O\n0.847186 0.847186 0.471200 O\n0.222941 0.222941 0.346392 O\n0.596596 0.596596 0.219879 O\n0.947927 0.947927 0.097321 O\n0.030940 0.030940 0.905582 O\n0.407659 0.407659 0.778455 O\n0.757195 0.757195 0.653643 O\n0.153143 0.153143 0.528706 O\n0.527181 0.527181 0.403806 O\n0.905517 0.905517 0.278894 O\n0.302552 0.302552 0.152634 O\n0.636051 0.636051 0.029755 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.12247730223896,
"density_atomic": 0.1098803354820531,
"volume": 291.2259037034575,
"volume_molar": 5.480635578313832,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -204.8782594,
"energy_per_atom": -6.40244560625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.3602594,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.3155425,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.159000Z",
"spacegroup": 8
}
]
}