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{
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{
"id": "mp-1103553",
"created_at": "2022-09-04T14:41:54.704989Z",
"structure_string": "Tm1 Ga6 Fe6\n1.0\n-5.008410 0.000000 0.000000\n-2.504205 -4.234679 4.328983\n-2.504205 4.234679 4.328983\nTm Ga Fe\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Tm\n0.000000 0.666226 0.333774 Ga\n0.000000 0.333774 0.666226 Ga\n0.342464 0.657536 0.657536 Ga\n0.657536 0.342464 0.342464 Ga\n0.321656 0.178344 0.178344 Ga\n0.678344 0.821656 0.821656 Ga\n0.500000 0.245128 0.754872 Fe\n0.500000 0.754872 0.245128 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n",
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"formula_full": "Tm1 Ga6 Fe6",
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"spacegroup": 71
},
{
"id": "mp-776873",
"created_at": "2022-09-04T14:41:54.741684Z",
"structure_string": "Cr16 O24\n1.0\n-4.718437 4.718437 4.718437\n4.718437 -4.718437 4.718437\n4.718437 4.718437 -4.718437\nCr O\n16 24\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.538377 0.288377 0.250000 Cr\n0.038377 0.788377 0.250000 Cr\n0.788377 0.250000 0.038377 Cr\n0.211623 0.750000 0.961623 Cr\n0.750000 0.461623 0.711623 Cr\n0.750000 0.961623 0.211623 Cr\n0.250000 0.538377 0.288377 Cr\n0.250000 0.038377 0.788377 Cr\n0.711623 0.750000 0.461623 Cr\n0.288377 0.250000 0.538377 Cr\n0.461623 0.711623 0.750000 Cr\n0.961623 0.211623 0.750000 Cr\n0.005467 0.458516 0.732132 O\n0.726384 0.958516 0.953049 O\n0.773616 0.726665 0.232132 O\n0.494533 0.226665 0.453049 O\n0.453049 0.494533 0.226665 O\n0.267868 0.994533 0.541484 O\n0.046951 0.273616 0.041484 O\n0.232132 0.773616 0.726665 O\n0.041484 0.046951 0.273616 O\n0.773335 0.546951 0.505467 O\n0.726665 0.232132 0.773616 O\n0.458516 0.732132 0.005467 O\n0.226665 0.453049 0.494533 O\n0.958516 0.953049 0.726384 O\n0.541484 0.267868 0.994533 O\n0.273335 0.767868 0.226384 O\n0.732132 0.005467 0.458516 O\n0.546951 0.505467 0.773335 O\n0.953049 0.726384 0.958516 O\n0.767868 0.226384 0.273335 O\n0.994533 0.541484 0.267868 O\n0.273616 0.041484 0.046951 O\n0.505467 0.773335 0.546951 O\n0.226384 0.273335 0.767868 O\n",
"nsites": 40,
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"elements": [
"Cr",
"O"
],
"chemical_system": "Cr-O",
"density": 4.805081616474434,
"density_atomic": 0.0951931104454536,
"volume": 420.1984766840906,
"volume_molar": 6.32623593432293,
"formula_full": "Cr16 O24",
"formula_reduced": "Cr2O3",
"formula_anonymous": "A2B3",
"energy": -366.19787239,
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"updated_at": "2021-11-28T01:35:34.140000Z",
"spacegroup": 206
},
{
"id": "mp-541407",
"created_at": "2022-09-04T14:41:54.752727Z",
"structure_string": "Rb8 Cu8 Sn8 S24\n1.0\n5.595684 5.594610 0.000000\n-5.595684 5.594610 0.000000\n0.000000 2.803380 20.296889\nRb Cu Sn S\n8 8 8 24\ndirect\n0.601988 0.727652 0.589994 Rb\n0.272348 0.398012 0.910006 Rb\n0.398012 0.272348 0.410006 Rb\n0.727652 0.601988 0.089994 Rb\n0.896874 0.272597 0.410247 Rb\n0.727403 0.103126 0.089753 Rb\n0.103126 0.727403 0.589753 Rb\n0.272597 0.896874 0.910247 Rb\n0.563786 0.436214 0.750000 Cu\n0.436214 0.563786 0.250000 Cu\n0.562150 0.940067 0.750070 Cu\n0.059933 0.437850 0.749930 Cu\n0.437850 0.059933 0.249930 Cu\n0.940067 0.562150 0.250070 Cu\n0.062521 0.937479 0.750000 Cu\n0.937479 0.062521 0.250000 Cu\n0.842847 0.217379 0.628742 Sn\n0.782621 0.157153 0.871258 Sn\n0.157153 0.782621 0.371258 Sn\n0.217379 0.842847 0.128742 Sn\n0.342668 0.218073 0.629378 Sn\n0.781927 0.657332 0.870622 Sn\n0.657332 0.781927 0.370622 Sn\n0.218073 0.342668 0.129378 Sn\n0.327657 0.941526 0.689251 S\n0.058474 0.672343 0.810749 S\n0.672343 0.058474 0.310749 S\n0.941526 0.327657 0.189251 S\n0.327258 0.463461 0.689803 S\n0.536539 0.672742 0.810197 S\n0.672742 0.536539 0.310197 S\n0.463461 0.327258 0.189803 S\n0.827957 0.941310 0.687566 S\n0.058690 0.172043 0.812434 S\n0.172043 0.058690 0.312434 S\n0.941310 0.827957 0.187566 S\n0.827836 0.465334 0.686931 S\n0.534666 0.172164 0.813069 S\n0.172164 0.534666 0.313069 S\n0.465334 0.827836 0.186931 S\n0.610789 0.236883 0.551922 S\n0.763117 0.389211 0.948078 S\n0.389211 0.763117 0.448078 S\n0.236883 0.610789 0.051922 S\n0.113410 0.237219 0.551887 S\n0.762781 0.886590 0.948113 S\n0.886590 0.762781 0.448113 S\n0.237219 0.113410 0.051887 S\n",
"nsites": 48,
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"elements": [
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"Cu",
"Sn",
"S"
],
"chemical_system": "Cu-Rb-S-Sn",
"density": 3.8041804174150795,
"density_atomic": 0.03777102467587737,
"volume": 1270.8154044508995,
"volume_molar": 15.943810928290933,
"formula_full": "Rb8 Cu8 Sn8 S24",
"formula_reduced": "RbCuSnS3",
"formula_anonymous": "ABCD3",
"energy": -214.648782,
"energy_per_atom": -4.471849625,
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"updated_at": "2021-11-28T01:35:32.080000Z",
"spacegroup": 15
},
{
"id": "mp-1102877",
"created_at": "2022-09-04T14:41:54.804079Z",
"structure_string": "Pr2 Pd10\n1.0\n-2.551828 -4.419896 0.000000\n-2.552796 4.420455 0.001346\n0.002509 -0.001448 -9.430552\nPr Pd\n2 10\ndirect\n0.666703 0.333336 0.249726 Pr\n0.333367 0.666664 0.750274 Pr\n0.677824 0.000000 0.500000 Pd\n0.321855 0.321608 0.500012 Pd\n0.000247 0.678392 0.499988 Pd\n0.321309 0.000000 0.000000 Pd\n0.678396 0.678156 0.000001 Pd\n0.000240 0.321844 0.999999 Pd\n0.666497 0.333257 0.750074 Pd\n0.333240 0.666743 0.249926 Pd\n0.000294 0.000068 0.750193 Pd\n0.000227 0.999932 0.249807 Pd\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Pr",
"Pd"
],
"chemical_system": "Pd-Pr",
"density": 10.50409774972728,
"density_atomic": 0.05639503969458646,
"volume": 212.7846715772756,
"volume_molar": 10.67849369840604,
"formula_full": "Pr2 Pd10",
"formula_reduced": "PrPd5",
"formula_anonymous": "AB5",
"energy": -66.97798502,
"energy_per_atom": -5.581498751666667,
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"updated_at": "2021-11-28T01:35:38.246000Z",
"spacegroup": 182
},
{
"id": "mp-1195070",
"created_at": "2022-09-04T14:41:54.647716Z",
"structure_string": "Zr16 Cu4 Sb28\n1.0\n11.290148 0.000000 0.000000\n0.000000 11.290148 0.000000\n0.000000 0.000000 8.772933\nZr Cu Sb\n16 4 28\ndirect\n0.500000 0.500000 0.301278 Zr\n0.000000 0.000000 0.301278 Zr\n0.745741 0.245741 0.293307 Zr\n0.254259 0.754259 0.293307 Zr\n0.245741 0.254259 0.293307 Zr\n0.754259 0.745741 0.293307 Zr\n0.000000 0.500000 0.284848 Zr\n0.500000 0.000000 0.284848 Zr\n0.004926 0.248797 0.820390 Zr\n0.995074 0.751203 0.820390 Zr\n0.504926 0.251203 0.820390 Zr\n0.495074 0.748797 0.820390 Zr\n0.751203 0.004926 0.820390 Zr\n0.248797 0.995074 0.820390 Zr\n0.748797 0.504926 0.820390 Zr\n0.251203 0.495074 0.820390 Zr\n0.874119 0.374119 0.552089 Cu\n0.125881 0.625881 0.552089 Cu\n0.374119 0.125881 0.552089 Cu\n0.625881 0.874119 0.552089 Cu\n0.000000 0.500000 0.933094 Sb\n0.500000 0.000000 0.933094 Sb\n0.500000 0.500000 0.947097 Sb\n0.000000 0.000000 0.947097 Sb\n0.253156 0.246844 0.942003 Sb\n0.746844 0.753156 0.942003 Sb\n0.753156 0.253156 0.942003 Sb\n0.246844 0.746844 0.942003 Sb\n0.108047 0.391953 0.557889 Sb\n0.891953 0.608047 0.557889 Sb\n0.608047 0.108047 0.557889 Sb\n0.391953 0.891953 0.557889 Sb\n0.497182 0.250846 0.174884 Sb\n0.502818 0.749154 0.174884 Sb\n0.997182 0.249154 0.174884 Sb\n0.002818 0.750846 0.174884 Sb\n0.749154 0.497182 0.174884 Sb\n0.250846 0.502818 0.174884 Sb\n0.750846 0.997182 0.174884 Sb\n0.249154 0.002818 0.174884 Sb\n0.642780 0.375160 0.556852 Sb\n0.357220 0.624840 0.556852 Sb\n0.142780 0.124840 0.556852 Sb\n0.857220 0.875160 0.556852 Sb\n0.624840 0.642780 0.556852 Sb\n0.375160 0.357220 0.556852 Sb\n0.875160 0.142780 0.556852 Sb\n0.124840 0.857220 0.556852 Sb\n",
"nsites": 48,
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"elements": [
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"Cu",
"Sb"
],
"chemical_system": "Cu-Sb-Zr",
"density": 7.607350735408062,
"density_atomic": 0.042923700380069395,
"volume": 1118.263327135879,
"volume_molar": 14.029873255746233,
"formula_full": "Zr16 Cu4 Sb28",
"formula_reduced": "Zr4CuSb7",
"formula_anonymous": "AB4C7",
"energy": -299.75998466,
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"updated_at": "2021-11-28T01:35:26.547000Z",
"spacegroup": 100
},
{
"id": "mp-757946",
"created_at": "2022-09-04T14:41:54.649856Z",
"structure_string": "Li8 Sn4 P8 O28\n1.0\n14.447924 0.000000 0.000000\n0.000000 5.536387 0.000000\n0.000000 5.326434 7.948389\nLi Sn P O\n8 4 8 28\ndirect\n0.592101 0.054312 0.649922 Li\n0.183828 0.517686 0.683486 Li\n0.683828 0.482314 0.816514 Li\n0.092101 0.945688 0.850078 Li\n0.907899 0.054312 0.149922 Li\n0.316172 0.517686 0.183486 Li\n0.816172 0.482314 0.316514 Li\n0.407899 0.945688 0.350078 Li\n0.842895 0.031790 0.770595 Sn\n0.342895 0.968210 0.729405 Sn\n0.657105 0.031790 0.270595 Sn\n0.157105 0.968210 0.229405 Sn\n0.826183 0.745137 0.527880 P\n0.477403 0.489195 0.720125 P\n0.977403 0.510805 0.779875 P\n0.326183 0.254863 0.972120 P\n0.673817 0.745137 0.027880 P\n0.022597 0.489195 0.220125 P\n0.522597 0.510805 0.279875 P\n0.173817 0.254863 0.472120 P\n0.932892 0.691222 0.584138 O\n0.794475 0.474234 0.529946 O\n0.768659 0.781000 0.650461 O\n0.179591 0.976856 0.652065 O\n0.400666 0.705867 0.607320 O\n0.494636 0.251968 0.688310 O\n0.562877 0.637581 0.731191 O\n0.062877 0.362419 0.768809 O\n0.994636 0.748032 0.811690 O\n0.900666 0.294133 0.892680 O\n0.268659 0.219000 0.849539 O\n0.679591 0.023144 0.847935 O\n0.294475 0.525766 0.970054 O\n0.432892 0.308778 0.915862 O\n0.567108 0.691222 0.084138 O\n0.705525 0.474234 0.029946 O\n0.320409 0.976856 0.152065 O\n0.731341 0.781000 0.150461 O\n0.099334 0.705867 0.107320 O\n0.005364 0.251968 0.188310 O\n0.937123 0.637581 0.231191 O\n0.437123 0.362419 0.268809 O\n0.505364 0.748032 0.311690 O\n0.599334 0.294133 0.392680 O\n0.820409 0.023144 0.347935 O\n0.231341 0.219000 0.349539 O\n0.205525 0.525766 0.470054 O\n0.067108 0.308778 0.415862 O\n",
"nsites": 48,
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"elements": [
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"Sn",
"P",
"O"
],
"chemical_system": "Li-O-P-Sn",
"density": 3.202422398747622,
"density_atomic": 0.07549709395932326,
"volume": 635.786061194113,
"volume_molar": 7.976652403660255,
"formula_full": "Li8 Sn4 P8 O28",
"formula_reduced": "Li2SnP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -333.88309779,
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"updated_at": "2021-11-28T01:35:30.017000Z",
"spacegroup": 14
},
{
"id": "mp-771912",
"created_at": "2022-09-04T14:41:54.652529Z",
"structure_string": "Li8 Cr4 C8 S2 O32\n1.0\n0.000000 6.614623 7.020935\n6.474744 0.000000 7.020935\n6.474744 6.614623 0.000000\nLi Cr C S O\n8 4 8 2 32\ndirect\n0.952285 0.547715 0.952285 Li\n0.953872 0.546128 0.546128 Li\n0.703872 0.296128 0.296128 Li\n0.702285 0.297715 0.702285 Li\n0.547715 0.952285 0.547715 Li\n0.546128 0.953872 0.953872 Li\n0.296128 0.703872 0.703872 Li\n0.297715 0.702285 0.297715 Li\n0.125000 0.625000 0.125000 Cr\n0.625000 0.125000 0.125000 Cr\n0.125000 0.125000 0.125000 Cr\n0.125000 0.125000 0.625000 Cr\n0.895936 0.276112 0.916765 C\n0.973888 0.354064 0.338814 C\n0.916765 0.911186 0.895936 C\n0.911186 0.916765 0.276112 C\n0.338814 0.333235 0.973888 C\n0.333235 0.338814 0.354064 C\n0.276112 0.895936 0.911186 C\n0.354064 0.973888 0.333235 C\n0.500000 0.500000 0.500000 S\n0.750000 0.750000 0.750000 S\n0.017767 0.281864 0.934698 O\n0.558679 0.556308 0.306319 O\n0.758655 0.268004 0.045003 O\n0.981996 0.491345 0.321663 O\n0.045003 0.928337 0.758655 O\n0.967536 0.336861 0.211238 O\n0.306319 0.578693 0.558679 O\n0.556308 0.558679 0.578693 O\n0.484365 0.211238 0.336861 O\n0.928337 0.045003 0.268004 O\n0.968136 0.232233 0.484329 O\n0.578693 0.306319 0.556308 O\n0.934698 0.765671 0.017767 O\n0.765671 0.934698 0.281864 O\n0.913139 0.282464 0.765635 O\n0.211238 0.484365 0.967536 O\n0.038762 0.765635 0.282464 O\n0.336861 0.967536 0.484365 O\n0.484329 0.315302 0.968136 O\n0.315302 0.484329 0.232233 O\n0.671307 0.943681 0.693692 O\n0.281864 0.017767 0.765671 O\n0.321663 0.204997 0.981996 O\n0.765635 0.038762 0.913139 O\n0.693692 0.691321 0.671307 O\n0.943681 0.671307 0.691321 O\n0.282464 0.913139 0.038762 O\n0.204997 0.321663 0.491345 O\n0.268004 0.758655 0.928337 O\n0.491345 0.981996 0.204997 O\n0.691321 0.693692 0.943681 O\n0.232233 0.968136 0.315302 O\n",
"nsites": 54,
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"elements": [
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"Cr",
"C",
"S",
"O"
],
"chemical_system": "C-Cr-Li-O-S",
"density": 2.5836707279470783,
"density_atomic": 0.08979271708832481,
"volume": 601.3850761068159,
"volume_molar": 6.706714035701034,
"formula_full": "Li8 Cr4 C8 S2 O32",
"formula_reduced": "Li4Cr2C4SO16",
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"energy": -406.77555611,
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"updated_at": "2021-11-28T01:35:37.708000Z",
"spacegroup": 70
},
{
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{
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},
{
"id": "mp-1226897",
"created_at": "2022-09-04T14:41:54.734692Z",
"structure_string": "Cd8 Hg2 Se10\n1.0\n2.205314 -3.819716 0.000000\n2.205314 3.819716 0.000000\n0.000000 0.000000 35.936312\nCd Hg Se\n8 2 10\ndirect\n0.000000 0.000000 0.100238 Cd\n0.000000 0.000000 0.300081 Cd\n0.000000 0.000000 0.500092 Cd\n0.000000 0.000000 0.700057 Cd\n0.000000 0.000000 0.900214 Cd\n0.333333 0.666667 0.200064 Cd\n0.333333 0.666667 0.400089 Cd\n0.333333 0.666667 0.600079 Cd\n0.333333 0.666667 0.799964 Hg\n0.333333 0.666667 0.999944 Hg\n0.000000 0.000000 0.025419 Se\n0.000000 0.000000 0.224920 Se\n0.000000 0.000000 0.424910 Se\n0.000000 0.000000 0.624886 Se\n0.000000 0.000000 0.825385 Se\n0.333333 0.666667 0.124941 Se\n0.333333 0.666667 0.324912 Se\n0.333333 0.666667 0.524906 Se\n0.333333 0.666667 0.724431 Se\n0.333333 0.666667 0.924467 Se\n",
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"elements": [
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],
"chemical_system": "Cd-Hg-Se",
"density": 5.732505819977423,
"density_atomic": 0.033034290719108954,
"volume": 605.4314945055211,
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"formula_full": "Cd8 Hg2 Se10",
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},
{
"id": "mp-768372",
"created_at": "2022-09-04T14:41:54.661681Z",
"structure_string": "Sb12 Br12 O12\n1.0\n11.633024 0.000000 0.000000\n0.000000 8.455482 0.000000\n0.000000 2.091369 9.525817\nSb Br O\n12 12 12\ndirect\n0.531370 0.292296 0.065290 Sb\n0.247963 0.892141 0.109241 Sb\n0.173583 0.475936 0.241462 Sb\n0.673583 0.524064 0.258538 Sb\n0.747963 0.107859 0.390759 Sb\n0.031370 0.707704 0.434710 Sb\n0.968630 0.292296 0.565290 Sb\n0.252037 0.892141 0.609241 Sb\n0.326417 0.475936 0.741462 Sb\n0.826417 0.524064 0.758538 Sb\n0.752037 0.107859 0.890759 Sb\n0.468630 0.707704 0.934710 Sb\n0.901286 0.124996 0.087906 Br\n0.865524 0.597527 0.124008 Br\n0.612430 0.896605 0.147074 Br\n0.112430 0.103395 0.352926 Br\n0.365524 0.402473 0.375992 Br\n0.401286 0.875004 0.412094 Br\n0.598714 0.124996 0.587906 Br\n0.634476 0.597527 0.624008 Br\n0.887570 0.896605 0.647074 Br\n0.387570 0.103395 0.852926 Br\n0.134476 0.402473 0.875992 Br\n0.098714 0.875004 0.912094 Br\n0.572199 0.528663 0.086209 O\n0.339970 0.705375 0.070002 O\n0.661643 0.284331 0.249133 O\n0.161643 0.715669 0.250867 O\n0.839970 0.294625 0.429998 O\n0.072199 0.471337 0.413791 O\n0.927801 0.528663 0.586209 O\n0.160030 0.705375 0.570002 O\n0.838357 0.284331 0.749133 O\n0.338357 0.715669 0.750867 O\n0.660030 0.294625 0.929998 O\n0.427801 0.471337 0.913791 O\n",
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"density": 4.6289503736392215,
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"volume": 936.9862709108909,
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},
{
"id": "mp-1210249",
"created_at": "2022-09-04T14:41:54.194211Z",
"structure_string": "Na10 Ce2 O12\n1.0\n-2.930018 -5.104189 0.507840\n-2.930018 5.104189 0.507840\n-0.030803 0.000000 -11.183084\nNa Ce O\n10 2 12\ndirect\n0.669739 0.829084 0.998566 Na\n0.330261 0.170916 0.001434 Na\n0.170916 0.330261 0.501434 Na\n0.829084 0.669739 0.498566 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.915213 0.084787 0.750000 Na\n0.084787 0.915213 0.250000 Na\n0.581497 0.418503 0.750000 Na\n0.418503 0.581497 0.250000 Na\n0.247831 0.752169 0.750000 Ce\n0.752169 0.247831 0.250000 Ce\n0.577737 0.082135 0.860000 O\n0.422263 0.917865 0.140000 O\n0.917865 0.422263 0.640000 O\n0.082135 0.577737 0.360000 O\n0.790628 0.987330 0.366713 O\n0.209372 0.012670 0.633287 O\n0.012670 0.209372 0.133287 O\n0.987330 0.790628 0.866713 O\n0.507117 0.709935 0.633640 O\n0.492883 0.290065 0.366360 O\n0.290065 0.492883 0.866360 O\n0.709935 0.507117 0.133640 O\n",
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]
}