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{
"id": "mp-755588",
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"structure_string": "Ho4 Te2 O12\n1.0\n4.977947 0.000000 0.000000\n0.000000 4.977947 0.000000\n0.000000 0.000000 10.053938\nHo Te O\n4 2 12\ndirect\n0.500000 0.500000 0.334511 Ho\n0.500000 0.500000 0.665489 Ho\n0.000000 0.000000 0.165489 Ho\n0.000000 0.000000 0.834511 Ho\n0.500000 0.500000 0.000000 Te\n0.000000 0.000000 0.500000 Te\n0.683519 0.683519 0.146511 O\n0.683519 0.683519 0.853489 O\n0.721301 0.721301 0.500000 O\n0.778699 0.221301 0.000000 O\n0.816481 0.183519 0.353489 O\n0.816481 0.183519 0.646511 O\n0.183519 0.816481 0.353489 O\n0.183519 0.816481 0.646511 O\n0.221301 0.778699 0.000000 O\n0.278699 0.278699 0.500000 O\n0.316481 0.316481 0.146511 O\n0.316481 0.316481 0.853489 O\n",
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{
"id": "mp-1203792",
"created_at": "2022-09-04T14:44:09.665679Z",
"structure_string": "Yb4 Ga21 Ni10\n1.0\n2.036731 10.395720 0.000000\n-2.036731 10.395720 0.000000\n0.000000 8.653324 12.812504\nYb Ga Ni\n4 21 10\ndirect\n0.879562 0.879562 0.332882 Yb\n0.120438 0.120438 0.667118 Yb\n0.230133 0.230133 0.174886 Yb\n0.769867 0.769867 0.825114 Yb\n0.459391 0.459391 0.368309 Ga\n0.540609 0.540609 0.631691 Ga\n0.798555 0.798555 0.002476 Ga\n0.201445 0.201445 0.997524 Ga\n0.702994 0.702994 0.496472 Ga\n0.297006 0.297006 0.503528 Ga\n0.883134 0.883134 0.551597 Ga\n0.116866 0.116866 0.448403 Ga\n0.616568 0.616568 0.296223 Ga\n0.383432 0.383432 0.703777 Ga\n0.752537 0.752537 0.293440 Ga\n0.247463 0.247463 0.706560 Ga\n0.603150 0.603150 0.001421 Ga\n0.396850 0.396850 0.998579 Ga\n0.992553 0.992553 0.092777 Ga\n0.007447 0.007447 0.907223 Ga\n0.934864 0.934864 0.793757 Ga\n0.065136 0.065136 0.206243 Ga\n0.500000 0.500000 0.500000 Ga\n0.371791 0.371791 0.197192 Ga\n0.628209 0.628209 0.802808 Ga\n0.498384 0.498384 0.185204 Ni\n0.501616 0.501616 0.814796 Ni\n0.867190 0.867190 0.103267 Ni\n0.132810 0.132810 0.896733 Ni\n0.749336 0.749336 0.614977 Ni\n0.250664 0.250664 0.385023 Ni\n0.652121 0.652121 0.113849 Ni\n0.347879 0.347879 0.886151 Ni\n0.975974 0.975974 0.605892 Ni\n0.024026 0.024026 0.394108 Ni\n",
"nsites": 35,
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"elements": [
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],
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"density": 8.395885416876382,
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"volume": 542.5656024138566,
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"formula_full": "Yb4 Ga21 Ni10",
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"energy": -144.1739005,
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"spacegroup": 12
},
{
"id": "mp-1177998",
"created_at": "2022-09-04T14:44:09.668441Z",
"structure_string": "Li8 Fe4 Si4 O16\n1.0\n10.805598 0.000000 0.000000\n0.000000 5.405464 0.000000\n0.000000 0.134327 6.287880\nLi Fe Si O\n8 4 4 16\ndirect\n0.666364 0.916197 0.734200 Li\n0.166364 0.083803 0.265800 Li\n0.662943 0.047442 0.241762 Li\n0.835223 0.430616 0.236741 Li\n0.333508 0.576405 0.233319 Li\n0.833508 0.423595 0.766681 Li\n0.335223 0.569384 0.763259 Li\n0.162943 0.952558 0.758238 Li\n0.418819 0.083233 0.998090 Fe\n0.918819 0.916767 0.001910 Fe\n0.582435 0.426948 0.508400 Fe\n0.082435 0.573052 0.491600 Fe\n0.917089 0.070157 0.499992 Si\n0.417089 0.929843 0.500008 Si\n0.583957 0.570485 0.007133 Si\n0.083957 0.429515 0.992867 Si\n0.339969 0.995938 0.718484 O\n0.839053 0.998338 0.718327 O\n0.057833 0.951135 0.494611 O\n0.557833 0.048865 0.505389 O\n0.424106 0.622956 0.498890 O\n0.924106 0.377044 0.501110 O\n0.339053 0.001662 0.281673 O\n0.839969 0.004062 0.281516 O\n0.657645 0.442106 0.210844 O\n0.161271 0.482662 0.214914 O\n0.579295 0.876543 0.017882 O\n0.940262 0.537414 0.001743 O\n0.440262 0.462586 0.998257 O\n0.079295 0.123457 0.982118 O\n0.661271 0.517338 0.785086 O\n0.157645 0.557894 0.789156 O\n",
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"density_atomic": 0.08712924437210535,
"volume": 367.2704868567055,
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"formula_full": "Li8 Fe4 Si4 O16",
"formula_reduced": "Li2FeSiO4",
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{
"id": "mp-1105843",
"created_at": "2022-09-04T14:44:09.670650Z",
"structure_string": "Ce10 Sn6\n1.0\n0.000000 0.000000 -6.811725\n0.000000 -9.381270 0.000000\n-8.144219 4.690635 0.000000\nCe Sn\n10 6\ndirect\n0.500000 0.333375 0.666749 Ce\n0.500000 0.666625 0.333251 Ce\n0.000000 0.666625 0.333251 Ce\n0.000000 0.333375 0.666749 Ce\n0.750000 0.250689 0.000000 Ce\n0.750000 0.749253 0.749234 Ce\n0.750000 0.000019 0.250766 Ce\n0.250000 0.749311 0.000000 Ce\n0.250000 0.250747 0.250766 Ce\n0.250000 0.999981 0.749234 Ce\n0.750000 0.610248 0.000000 Sn\n0.750000 0.389941 0.390074 Sn\n0.750000 0.999867 0.609926 Sn\n0.250000 0.389752 0.000000 Sn\n0.250000 0.610059 0.609926 Sn\n0.250000 0.000133 0.390074 Sn\n",
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"elements": [
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"density": 6.743210623811259,
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"volume": 520.4370247225426,
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"formula_full": "Ce10 Sn6",
"formula_reduced": "Ce5Sn3",
"formula_anonymous": "A3B5",
"energy": -91.12701849,
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{
"id": "mp-1520122",
"created_at": "2022-09-04T14:44:09.670816Z",
"structure_string": "Ca1 Eu1 Mg1 Nb1 O6\n1.0\n-0.000000 -3.992380 -3.992380\n3.992380 -0.000000 -3.992380\n3.992380 -3.992380 0.000000\nCa Eu Mg Nb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Eu\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Nb\n0.748704 0.251296 0.251296 O\n0.251296 0.748704 0.748704 O\n0.748704 0.251296 0.748704 O\n0.251296 0.748704 0.251296 O\n0.748704 0.748704 0.251296 O\n0.251296 0.251296 0.748704 O\n",
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"formula_full": "Ca1 Eu1 Mg1 Nb1 O6",
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{
"id": "mp-1356914",
"created_at": "2022-09-04T14:44:09.680732Z",
"structure_string": "Mg6 Cr12 O24\n1.0\n3.003193 5.148342 0.000000\n-3.003193 5.148342 0.000000\n0.000000 0.769327 14.762781\nMg Cr O\n6 12 24\ndirect\n0.662367 0.662367 0.041602 Mg\n0.332920 0.332920 0.331839 Mg\n0.163336 0.163336 0.165711 Mg\n0.666959 0.666959 0.667604 Mg\n0.500145 0.500145 0.499461 Mg\n0.834783 0.834783 0.833574 Mg\n0.163991 0.666458 0.165732 Cr\n0.998654 0.998654 0.375231 Cr\n0.000977 0.000977 0.002888 Cr\n0.666458 0.163991 0.165732 Cr\n0.499947 0.999740 0.499641 Cr\n0.334480 0.334480 0.707512 Cr\n0.999740 0.499947 0.499641 Cr\n0.835111 0.337754 0.834514 Cr\n0.667029 0.667029 0.289826 Cr\n0.337754 0.835111 0.834514 Cr\n0.000830 0.000830 0.625364 Cr\n0.338243 0.338243 0.959973 Cr\n0.299577 0.848746 0.083856 O\n0.984437 0.984437 0.242849 O\n0.848746 0.299577 0.083856 O\n0.844432 0.844432 0.088903 O\n0.647575 0.178033 0.417367 O\n0.492682 0.492682 0.237778 O\n0.321791 0.321791 0.575074 O\n0.485539 0.015155 0.246806 O\n0.178033 0.647575 0.417367 O\n0.342446 0.342446 0.091114 O\n0.172990 0.172990 0.426787 O\n0.015155 0.485539 0.246806 O\n0.986422 0.511086 0.751725 O\n0.827333 0.827333 0.572908 O\n0.821333 0.351035 0.582258 O\n0.511086 0.986422 0.751725 O\n0.661828 0.661828 0.905921 O\n0.678012 0.678012 0.423946 O\n0.507839 0.507839 0.762238 O\n0.351035 0.821333 0.582258 O\n0.156514 0.156514 0.910668 O\n0.156556 0.692830 0.918472 O\n0.012018 0.012018 0.759723 O\n0.692830 0.156556 0.918472 O\n",
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{
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"structure_string": "Ti2 Ni10 B4 O20\n1.0\n3.023280 0.000000 0.000000\n0.000000 9.306984 0.000000\n0.000000 0.000000 12.355724\nTi Ni B O\n2 10 4 20\ndirect\n0.000000 0.010371 0.613589 Ti\n0.000000 0.989629 0.113589 Ti\n0.500000 0.259528 0.219880 Ni\n0.500000 0.259246 0.784782 Ni\n0.500000 0.740754 0.284782 Ni\n0.500000 0.740472 0.719880 Ni\n0.500000 0.259873 0.496550 Ni\n0.500000 0.740127 0.996550 Ni\n0.000000 0.739976 0.497011 Ni\n0.000000 0.260024 0.997011 Ni\n0.000000 0.487909 0.385216 Ni\n0.000000 0.512091 0.885216 Ni\n0.000000 0.525843 0.139984 B\n0.000000 0.979933 0.859986 B\n0.000000 0.020067 0.359986 B\n0.000000 0.474157 0.639984 B\n0.000000 0.397788 0.543758 O\n0.000000 0.095155 0.458873 O\n0.000000 0.904845 0.958873 O\n0.000000 0.602212 0.043758 O\n0.500000 0.638807 0.424517 O\n0.500000 0.876243 0.577280 O\n0.500000 0.123757 0.077280 O\n0.500000 0.361193 0.924517 O\n0.000000 0.600234 0.236595 O\n0.000000 0.905801 0.761117 O\n0.000000 0.094199 0.261117 O\n0.000000 0.399766 0.736595 O\n0.500000 0.353929 0.356590 O\n0.500000 0.135913 0.645244 O\n0.500000 0.864087 0.145244 O\n0.500000 0.646071 0.856590 O\n0.000000 0.375126 0.140466 O\n0.000000 0.126306 0.858562 O\n0.000000 0.873694 0.358562 O\n0.000000 0.624874 0.640466 O\n",
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{
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{
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"structure_string": "Fe4 Sb4 Pt4\n1.0\n5.995534 0.000000 0.000000\n0.000000 5.995534 0.000000\n0.000000 0.000000 5.995534\nFe Sb Pt\n4 4 4\ndirect\n0.004687 0.504687 0.995313 Fe\n0.504687 0.995313 0.004687 Fe\n0.995313 0.004687 0.504687 Fe\n0.495313 0.495313 0.495313 Fe\n0.753548 0.253548 0.246452 Sb\n0.253548 0.246452 0.753548 Sb\n0.246452 0.753548 0.253548 Sb\n0.746452 0.746452 0.746452 Sb\n0.252649 0.752649 0.747351 Pt\n0.752649 0.747351 0.252649 Pt\n0.747351 0.252649 0.752649 Pt\n0.247351 0.247351 0.247351 Pt\n",
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{
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"structure_string": "Li14 Sb4 S4\n1.0\n5.734886 0.000000 0.000000\n2.092397 8.693393 0.000000\n2.062818 3.378933 8.915367\nLi Sb S\n14 4 4\ndirect\n0.559494 0.428691 0.876132 Li\n0.092375 0.260626 0.791996 Li\n0.551570 0.943332 0.875235 Li\n0.066962 0.926274 0.870113 Li\n0.359658 0.876187 0.563360 Li\n0.796625 0.644805 0.527239 Li\n0.596402 0.256153 0.669184 Li\n0.403598 0.743847 0.330816 Li\n0.203375 0.355195 0.472761 Li\n0.640342 0.123813 0.436640 Li\n0.933038 0.073726 0.129887 Li\n0.448430 0.056668 0.124765 Li\n0.907625 0.739374 0.208004 Li\n0.440506 0.571309 0.123868 Li\n0.892517 0.630098 0.874560 Sb\n0.257282 0.563089 0.636756 Sb\n0.742718 0.436911 0.363244 Sb\n0.107483 0.369902 0.125440 Sb\n0.735141 0.147915 0.906311 S\n0.338717 0.082790 0.657911 S\n0.661283 0.917210 0.342089 S\n0.264859 0.852085 0.093689 S\n",
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"elements": [
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],
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"updated_at": "2021-11-28T01:36:30.756000Z",
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},
{
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"structure_string": "Li2 V6 O8\n1.0\n2.148368 -4.323676 2.148281\n4.302732 -0.000003 -4.302537\n2.148366 4.323677 2.148284\nLi V O\n2 6 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.500017 0.000000 0.499983 V\n0.999988 0.748626 0.500003 V\n0.499999 0.251374 0.000012 V\n0.999993 0.500000 0.000009 V\n0.500003 0.751370 0.000002 V\n0.999999 0.248630 0.499997 V\n0.749999 0.250009 0.750005 O\n0.249994 0.749992 0.250000 O\n0.250003 0.249998 0.250005 O\n0.749994 0.750000 0.749995 O\n0.262782 0.000000 0.737218 O\n0.762776 0.500000 0.237224 O\n0.237216 0.500000 0.762784 O\n0.737238 0.000000 0.262763 O\n",
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"elements": [
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],
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"density": 4.648576610679433,
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"formula_full": "Li2 V6 O8",
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"updated_at": "2021-11-28T01:36:27.943000Z",
"spacegroup": 139
},
{
"id": "mp-1212483",
"created_at": "2022-09-04T14:44:09.725067Z",
"structure_string": "Hg16 P4 H4 N4 O28\n1.0\n-5.860973 0.000000 1.776989\n0.000000 -8.318202 0.000000\n5.977687 0.000000 18.408171\nHg P H N O\n16 4 4 4 28\ndirect\n0.963023 0.459084 0.230764 Hg\n0.036977 0.540916 0.769236 Hg\n0.536977 0.959084 0.269236 Hg\n0.463023 0.040916 0.730764 Hg\n0.814198 0.726036 0.037025 Hg\n0.185802 0.273964 0.962975 Hg\n0.685802 0.226036 0.462975 Hg\n0.314198 0.773964 0.537025 Hg\n0.564792 0.504580 0.269468 Hg\n0.435208 0.495420 0.730532 Hg\n0.935208 0.004580 0.230532 Hg\n0.064792 0.995420 0.769468 Hg\n0.675845 0.423897 0.068837 Hg\n0.324155 0.576103 0.931163 Hg\n0.824155 0.923897 0.431163 Hg\n0.175845 0.076103 0.568837 Hg\n0.234756 0.725441 0.363739 P\n0.765244 0.274559 0.636261 P\n0.265244 0.225441 0.136261 P\n0.734756 0.774559 0.863739 P\n0.783665 0.920972 0.059170 H\n0.216335 0.079028 0.940830 H\n0.716335 0.420972 0.440830 H\n0.283665 0.579028 0.559170 H\n0.234749 0.243325 0.374814 N\n0.765251 0.756675 0.625186 N\n0.265251 0.743325 0.125186 N\n0.734749 0.256675 0.874814 N\n0.074585 0.226710 0.082592 O\n0.925415 0.773290 0.917408 O\n0.425415 0.726710 0.417408 O\n0.574585 0.273290 0.582592 O\n0.254980 0.575896 0.314588 O\n0.745020 0.424104 0.685412 O\n0.245020 0.075896 0.185412 O\n0.754980 0.924104 0.814588 O\n0.238263 0.885265 0.320228 O\n0.761737 0.114735 0.679772 O\n0.261737 0.385265 0.179772 O\n0.738263 0.614735 0.820228 O\n0.089327 0.735618 0.159600 O\n0.910673 0.264382 0.840400 O\n0.410673 0.235618 0.340400 O\n0.589327 0.764382 0.659600 O\n0.252873 0.752806 0.059830 O\n0.747127 0.247194 0.940170 O\n0.247127 0.252806 0.440170 O\n0.752873 0.747194 0.559830 O\n0.006288 0.710748 0.396931 O\n0.993712 0.289252 0.603069 O\n0.493712 0.210748 0.103069 O\n0.506288 0.789252 0.896931 O\n0.448085 0.741018 0.155812 O\n0.551915 0.258982 0.844188 O\n0.051915 0.241018 0.344188 O\n0.948085 0.758982 0.655812 O\n",
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],
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"formula_full": "Hg16 P4 H4 N4 O28",
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}
]
}