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{
"id": "mp-616541",
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"structure_string": "Ru2 C8 O8\n1.0\n-3.010114 3.584110 7.184365\n3.010114 -3.584110 7.184365\n3.010114 3.584110 -7.184365\nRu C O\n2 8 8\ndirect\n0.000000 0.002479 0.002479 Ru\n0.000000 0.502479 0.502479 Ru\n0.769601 0.378986 0.391908 C\n0.195347 0.446240 0.749127 C\n0.697113 0.946240 0.750893 C\n0.804653 0.553780 0.250893 C\n0.302887 0.053780 0.249127 C\n0.987078 0.878986 0.109385 C\n0.230399 0.622307 0.609385 C\n0.012922 0.122307 0.891908 C\n0.376535 0.699111 0.675861 O\n0.699032 0.585478 0.101581 O\n0.483897 0.085478 0.386446 O\n0.300968 0.402549 0.886446 O\n0.023250 0.199111 0.822575 O\n0.516103 0.902549 0.601581 O\n0.976750 0.799325 0.175861 O\n0.623465 0.299325 0.322575 O\n",
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{
"id": "mp-1227015",
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{
"id": "mp-6312",
"created_at": "2022-09-04T14:43:00.273410Z",
"structure_string": "Sr8 Cu4 C4 O20\n1.0\n-3.934426 3.934426 7.648541\n3.934426 -3.934426 7.648541\n3.934426 3.934426 -7.648541\nSr Cu C O\n8 4 4 20\ndirect\n0.127505 0.127505 0.000000 Sr\n0.872495 0.872495 0.000000 Sr\n0.350186 0.350186 0.000000 Sr\n0.649814 0.649814 0.000000 Sr\n0.134233 0.634233 0.500000 Sr\n0.365767 0.865767 0.500000 Sr\n0.865767 0.365767 0.500000 Sr\n0.634233 0.134233 0.500000 Sr\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.736701 0.250340 0.987041 C\n0.263299 0.749660 0.012959 C\n0.749660 0.736701 0.486361 C\n0.250340 0.263299 0.513639 C\n0.083610 0.267230 0.350840 O\n0.267230 0.916390 0.183620 O\n0.732770 0.083610 0.816380 O\n0.916390 0.732770 0.649160 O\n0.404159 0.333878 0.595168 O\n0.191008 0.595841 0.929718 O\n0.666122 0.261290 0.070282 O\n0.738710 0.808992 0.404832 O\n0.333878 0.738710 0.929718 O\n0.808992 0.404159 0.070282 O\n0.261290 0.191008 0.595168 O\n0.595841 0.666122 0.404832 O\n0.988256 0.237849 0.751709 O\n0.763452 0.011744 0.249593 O\n0.762151 0.513860 0.750407 O\n0.486140 0.236548 0.248291 O\n0.513860 0.763452 0.751709 O\n0.237849 0.486140 0.249593 O\n0.236548 0.988256 0.750407 O\n0.011744 0.762151 0.248291 O\n",
"nsites": 36,
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"elements": [
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"formula_full": "Sr8 Cu4 C4 O20",
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"energy": -251.48227392,
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{
"id": "mp-1175591",
"created_at": "2022-09-04T14:43:00.284191Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.216526 -0.056978 -2.784110\n-3.110875 9.672753 0.519039\n-0.221668 -0.278686 5.924574\nLi Mn Co O\n9 2 5 16\ndirect\n0.000000 0.000000 0.500000 Li\n0.001991 0.256361 0.255563 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.505879 0.254881 0.761885 Li\n0.500000 0.500000 0.500000 Li\n0.494121 0.745119 0.238115 Li\n0.998009 0.743639 0.744437 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.999142 0.256829 0.750148 Co\n0.000858 0.743171 0.249852 Co\n0.500000 0.000000 0.500000 Co\n0.513111 0.254953 0.257138 Co\n0.486889 0.745047 0.742862 Co\n0.774374 0.875667 0.116553 O\n0.764389 0.114714 0.877196 O\n0.753001 0.359608 0.627026 O\n0.260538 0.877064 0.611489 O\n0.243757 0.120762 0.343977 O\n0.266466 0.381793 0.118334 O\n0.280286 0.625058 0.874251 O\n0.735789 0.619699 0.340470 O\n0.225626 0.124333 0.883447 O\n0.264211 0.380301 0.659530 O\n0.246999 0.640392 0.372974 O\n0.739462 0.122936 0.388511 O\n0.719714 0.374942 0.125749 O\n0.733534 0.618207 0.881666 O\n0.756243 0.879238 0.656023 O\n0.235611 0.885286 0.122804 O\n",
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],
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"density": 4.136040389023549,
"density_atomic": 0.11024184542299406,
"volume": 290.2709028247589,
"volume_molar": 5.4626632354468105,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.8803951,
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"updated_at": "2021-11-28T01:36:05.617000Z",
"spacegroup": 2
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{
"id": "mp-31492",
"created_at": "2022-09-04T14:43:00.303045Z",
"structure_string": "Ce3 Ga3 Ni3\n1.0\n3.447215 -5.970751 0.000000\n3.447215 5.970751 0.000000\n0.000000 0.000000 3.995272\nCe Ga Ni\n3 3 3\ndirect\n0.000000 0.579051 0.500000 Ce\n0.420949 0.420949 0.500000 Ce\n0.579051 0.000000 0.500000 Ce\n0.237508 0.000000 0.000000 Ga\n0.762492 0.762492 0.000000 Ga\n0.000000 0.237508 0.000000 Ga\n0.666667 0.333333 0.000000 Ni\n0.333333 0.666667 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n",
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],
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"density": 8.133797713502123,
"density_atomic": 0.054722865577118474,
"volume": 164.46507150318553,
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"formula_full": "Ce3 Ga3 Ni3",
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},
{
"id": "mp-1071505",
"created_at": "2022-09-04T14:43:00.310140Z",
"structure_string": "Sr8 Fe4 O12\n1.0\n-3.570431 3.980979 0.000053\n3.570238 0.000001 13.088976\n3.570430 3.980978 -0.000052\nSr Fe O\n8 4 12\ndirect\n0.575102 0.150239 0.924898 Sr\n0.825101 0.650237 0.174899 Sr\n0.075101 0.150237 0.424899 Sr\n0.325103 0.650239 0.674899 Sr\n0.674899 0.349761 0.325103 Sr\n0.924898 0.849761 0.575102 Sr\n0.174899 0.349763 0.825101 Sr\n0.424899 0.849763 0.075101 Sr\n0.500000 0.999994 0.500001 Fe\n0.749998 0.500001 0.749998 Fe\n0.000000 0.000001 0.999997 Fe\n0.249998 0.500000 0.250000 Fe\n0.250009 0.000000 0.250009 O\n0.500008 0.500000 0.500008 O\n0.749992 0.000000 0.749992 O\n0.999992 0.500000 0.999991 O\n0.671127 0.342268 0.828876 O\n0.921126 0.842268 0.078874 O\n0.171126 0.342267 0.328875 O\n0.421125 0.842268 0.578874 O\n0.578874 0.157733 0.421125 O\n0.828876 0.657733 0.671127 O\n0.078874 0.157733 0.921125 O\n0.328875 0.657733 0.171127 O\n",
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{
"id": "mp-1224382",
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"structure_string": "La12 Ni28 P20\n1.0\n3.962220 0.000000 0.000000\n0.000000 16.632582 0.000000\n0.000000 8.286961 14.421921\nLa Ni P\n12 28 20\ndirect\n0.500000 0.647371 0.119663 La\n0.500000 0.232841 0.647079 La\n0.500000 0.120808 0.235962 La\n0.000000 0.355515 0.878787 La\n0.000000 0.764893 0.354389 La\n0.000000 0.879701 0.766341 La\n0.500000 0.441971 0.382717 La\n0.500000 0.175465 0.442204 La\n0.500000 0.383642 0.174657 La\n0.000000 0.558222 0.616907 La\n0.000000 0.825147 0.557978 La\n0.000000 0.616736 0.825250 La\n0.500000 0.565041 0.987332 Ni\n0.500000 0.446925 0.565613 Ni\n0.500000 0.986940 0.447120 Ni\n0.000000 0.434757 0.012951 Ni\n0.000000 0.551158 0.435663 Ni\n0.000000 0.013589 0.552842 Ni\n0.500000 0.828611 0.933211 Ni\n0.500000 0.238782 0.827569 Ni\n0.500000 0.926156 0.246377 Ni\n0.000000 0.173892 0.074498 Ni\n0.000000 0.752566 0.175241 Ni\n0.000000 0.073966 0.750982 Ni\n0.500000 0.775162 0.717671 Ni\n0.500000 0.506656 0.775426 Ni\n0.500000 0.717032 0.507806 Ni\n0.000000 0.224974 0.282923 Ni\n0.000000 0.493293 0.224710 Ni\n0.000000 0.282440 0.492898 Ni\n0.500000 0.659050 0.297277 Ni\n0.500000 0.042932 0.660129 Ni\n0.500000 0.299447 0.041998 Ni\n0.000000 0.346793 0.696860 Ni\n0.000000 0.957891 0.342794 Ni\n0.000000 0.697639 0.956198 Ni\n0.500000 0.057601 0.088866 Ni\n0.000000 0.149892 0.942249 Ni\n0.000000 0.909202 0.150676 Ni\n0.000000 0.938948 0.904009 Ni\n0.500000 0.666368 0.667096 P\n0.000000 0.333470 0.333274 P\n0.500000 0.931130 0.607866 P\n0.500000 0.461278 0.931162 P\n0.500000 0.607373 0.461379 P\n0.000000 0.069211 0.393275 P\n0.000000 0.539318 0.069089 P\n0.000000 0.391506 0.538638 P\n0.500000 0.984482 0.820039 P\n0.500000 0.200884 0.979536 P\n0.500000 0.818487 0.195744 P\n0.000000 0.020104 0.181807 P\n0.000000 0.796631 0.017041 P\n0.000000 0.186539 0.796777 P\n0.500000 0.722689 0.875784 P\n0.500000 0.401799 0.722890 P\n0.500000 0.874207 0.402850 P\n0.000000 0.277886 0.125348 P\n0.000000 0.597076 0.278309 P\n0.000000 0.125918 0.596271 P\n",
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],
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"density": 6.865834343269268,
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"formula_full": "La12 Ni28 P20",
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"energy": -384.52795523,
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"spacegroup": 6
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{
"id": "mp-1194662",
"created_at": "2022-09-04T14:43:00.324631Z",
"structure_string": "K12 Tb4 Ge12 H8 O40\n1.0\n0.000000 0.000000 6.113964\n13.761506 0.000000 0.000000\n0.000000 14.087875 0.000000\nK Tb Ge H O\n12 4 12 8 40\ndirect\n0.419528 0.631276 0.250000 K\n0.080472 0.131276 0.250000 K\n0.580472 0.368724 0.750000 K\n0.919528 0.868724 0.750000 K\n0.089747 0.635210 0.015202 K\n0.410253 0.135210 0.484798 K\n0.910253 0.364790 0.515202 K\n0.589747 0.864790 0.984798 K\n0.910253 0.364790 0.984798 K\n0.589747 0.864790 0.515202 K\n0.089747 0.635210 0.484798 K\n0.410253 0.135210 0.015202 K\n0.589551 0.959119 0.250000 Tb\n0.910449 0.459119 0.250000 Tb\n0.410449 0.040881 0.750000 Tb\n0.089551 0.540881 0.750000 Tb\n0.912693 0.744515 0.250000 Ge\n0.587307 0.244515 0.250000 Ge\n0.087307 0.255485 0.750000 Ge\n0.412693 0.755485 0.750000 Ge\n0.091176 0.901128 0.103512 Ge\n0.408824 0.401128 0.396488 Ge\n0.908824 0.098872 0.603512 Ge\n0.591176 0.598872 0.896488 Ge\n0.908824 0.098872 0.896488 Ge\n0.591176 0.598872 0.603512 Ge\n0.091176 0.901128 0.396488 Ge\n0.408824 0.401128 0.103512 Ge\n0.116213 0.924890 0.937604 H\n0.383787 0.424890 0.562396 H\n0.883787 0.075110 0.437604 H\n0.616213 0.575110 0.062396 H\n0.883787 0.075110 0.062396 H\n0.616213 0.575110 0.437604 H\n0.116213 0.924890 0.562396 H\n0.383787 0.424890 0.937604 H\n0.656346 0.797437 0.250000 O\n0.843654 0.297437 0.250000 O\n0.343654 0.202563 0.750000 O\n0.156346 0.702563 0.750000 O\n0.923630 0.619292 0.250000 O\n0.576370 0.119292 0.250000 O\n0.076370 0.380708 0.750000 O\n0.423630 0.880708 0.750000 O\n0.086816 0.866188 0.978775 O\n0.413184 0.366188 0.521225 O\n0.913184 0.133812 0.478775 O\n0.586816 0.633812 0.021225 O\n0.913184 0.133812 0.021225 O\n0.586816 0.633812 0.478775 O\n0.086816 0.866188 0.521225 O\n0.413184 0.366188 0.978775 O\n0.338412 0.957862 0.129971 O\n0.161588 0.457863 0.370029 O\n0.661588 0.042138 0.629971 O\n0.838412 0.542138 0.870029 O\n0.661588 0.042138 0.870029 O\n0.838412 0.542138 0.629971 O\n0.338412 0.957862 0.370029 O\n0.161588 0.457863 0.129971 O\n0.078808 0.778965 0.148983 O\n0.421192 0.278965 0.351017 O\n0.921192 0.221035 0.648983 O\n0.578808 0.721035 0.851017 O\n0.921192 0.221035 0.851017 O\n0.578808 0.721035 0.648983 O\n0.078808 0.778965 0.351017 O\n0.421192 0.278965 0.148983 O\n0.860251 0.971252 0.131576 O\n0.639749 0.471252 0.368424 O\n0.139749 0.028748 0.631576 O\n0.360251 0.528748 0.868424 O\n0.139749 0.028748 0.868424 O\n0.360251 0.528748 0.631576 O\n0.860251 0.971252 0.368424 O\n0.639749 0.471252 0.131576 O\n",
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{
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{
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{
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{
"id": "mp-554006",
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"structure_string": "Sr12 Ca12 Si12 O48\n1.0\n5.659595 0.000000 0.000000\n0.000000 9.470456 0.000000\n0.000000 0.000000 21.079638\nSr Ca Si O\n12 12 12 48\ndirect\n0.737569 0.421419 0.389850 Sr\n0.213159 0.575089 0.943644 Sr\n0.737569 0.078581 0.889850 Sr\n0.237569 0.578581 0.610150 Sr\n0.253172 0.924651 0.777904 Sr\n0.253172 0.575349 0.277904 Sr\n0.713159 0.075089 0.556356 Sr\n0.713159 0.424911 0.056356 Sr\n0.753172 0.424651 0.722096 Sr\n0.753172 0.075349 0.222096 Sr\n0.213159 0.924911 0.443644 Sr\n0.237569 0.921419 0.110150 Sr\n0.753174 0.795505 0.335153 Ca\n0.253174 0.295505 0.164847 Ca\n0.747272 0.702448 0.168429 Ca\n0.710382 0.799256 0.002782 Ca\n0.247272 0.202448 0.331571 Ca\n0.747272 0.797552 0.668429 Ca\n0.253174 0.204495 0.664847 Ca\n0.753174 0.704495 0.835153 Ca\n0.247272 0.297552 0.831571 Ca\n0.710382 0.700744 0.502782 Ca\n0.210382 0.299256 0.497218 Ca\n0.210382 0.200744 0.997218 Ca\n0.742077 0.413816 0.573535 Si\n0.244795 0.915850 0.258462 Si\n0.213292 0.584166 0.093690 Si\n0.242077 0.586184 0.426465 Si\n0.242077 0.913816 0.926465 Si\n0.744795 0.084150 0.741538 Si\n0.213292 0.915834 0.593690 Si\n0.713292 0.415834 0.906310 Si\n0.713292 0.084166 0.406310 Si\n0.244795 0.584150 0.758462 Si\n0.744795 0.415850 0.241538 Si\n0.742077 0.086184 0.073535 Si\n0.974660 0.167865 0.104334 O\n0.210819 0.436761 0.050814 O\n0.794083 0.934276 0.780466 O\n0.971591 0.308672 0.252583 O\n0.677655 0.050883 0.667936 O\n0.177655 0.949117 0.332064 O\n0.506367 0.342816 0.273246 O\n0.474660 0.667865 0.395666 O\n0.210819 0.063239 0.550814 O\n0.006367 0.657184 0.726754 O\n0.813291 0.449001 0.500284 O\n0.313291 0.949001 0.999716 O\n0.177655 0.550883 0.832064 O\n0.710819 0.936761 0.449186 O\n0.506179 0.186563 0.082713 O\n0.489264 0.184736 0.428844 O\n0.006179 0.813437 0.917287 O\n0.700921 0.563271 0.612888 O\n0.176863 0.956261 0.667901 O\n0.313291 0.550999 0.499716 O\n0.006179 0.686563 0.417287 O\n0.489264 0.315264 0.928844 O\n0.461415 0.669659 0.078783 O\n0.471591 0.691328 0.747417 O\n0.294083 0.065724 0.219534 O\n0.200921 0.436729 0.387112 O\n0.961415 0.330341 0.921217 O\n0.974660 0.332135 0.604334 O\n0.710819 0.563239 0.949186 O\n0.813291 0.050999 0.000284 O\n0.971591 0.191328 0.752583 O\n0.474660 0.832135 0.895666 O\n0.989264 0.815264 0.571156 O\n0.989264 0.684736 0.071156 O\n0.461415 0.830341 0.578783 O\n0.700921 0.936729 0.112888 O\n0.471591 0.808672 0.247417 O\n0.677655 0.449117 0.167936 O\n0.794083 0.565724 0.280466 O\n0.506179 0.313437 0.582713 O\n0.676863 0.456261 0.832099 O\n0.676863 0.043739 0.332099 O\n0.006367 0.842816 0.226754 O\n0.176863 0.543739 0.167901 O\n0.961415 0.169659 0.421217 O\n0.294083 0.434276 0.719534 O\n0.506367 0.157184 0.773246 O\n0.200921 0.063271 0.887112 O\n",
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}