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{
"id": "mp-1093872",
"created_at": "2022-09-04T14:39:07.746326Z",
"structure_string": "Mn2 Si1 W1\n1.0\n-5.082613 5.170883 7.312711\n5.082613 -5.170883 7.312711\n5.082613 5.170883 -7.312711\nMn Si W\n2 1 1\ndirect\n0.000000 0.227464 0.227464 Mn\n0.000000 0.772536 0.772536 Mn\n0.000000 0.000000 0.000000 Si\n0.000000 0.500000 0.500000 W\n",
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{
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"spacegroup": 139
},
{
"id": "mp-1223941",
"created_at": "2022-09-04T14:39:07.866041Z",
"structure_string": "K1 Co2 O4\n1.0\n-1.612424 -2.518611 0.000000\n-1.612424 2.518611 0.000000\n0.000000 0.000000 -12.089650\nK Co O\n1 2 4\ndirect\n0.332883 0.667117 0.750000 K\n0.997906 0.002094 0.496462 Co\n0.997906 0.002094 0.003538 Co\n0.689450 0.310550 0.589085 O\n0.312853 0.687147 0.425844 O\n0.312853 0.687147 0.074156 O\n0.689450 0.310550 0.910915 O\n",
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"elements": [
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"volume": 98.19380139351138,
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"formula_full": "K1 Co2 O4",
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"formula_anonymous": "AB2C4",
"energy": -42.9263265,
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"spacegroup": 38
},
{
"id": "mp-1212440",
"created_at": "2022-09-04T14:39:07.873651Z",
"structure_string": "Ho6 Co16 Sn8\n1.0\n0.000000 0.000000 -7.568300\n-4.404756 -7.629262 0.000000\n-4.404756 7.629262 0.000000\nHo Co Sn\n6 16 8\ndirect\n0.784884 0.475287 0.950574 Ho\n0.784884 0.475287 0.524713 Ho\n0.284884 0.524713 0.049426 Ho\n0.784884 0.049426 0.524713 Ho\n0.284884 0.524713 0.475287 Ho\n0.284884 0.950574 0.475287 Ho\n0.628429 0.666667 0.333333 Co\n0.128429 0.333333 0.666667 Co\n0.754962 0.099007 0.198014 Co\n0.754962 0.099007 0.900993 Co\n0.254962 0.900993 0.801986 Co\n0.754962 0.801986 0.900993 Co\n0.254962 0.900993 0.099007 Co\n0.254962 0.198014 0.099007 Co\n0.941304 0.839603 0.679206 Co\n0.941304 0.839603 0.160397 Co\n0.441304 0.160397 0.320794 Co\n0.941304 0.320794 0.160397 Co\n0.441304 0.160397 0.839603 Co\n0.441304 0.679206 0.839603 Co\n0.996572 0.000000 0.000000 Co\n0.496572 0.000000 0.000000 Co\n0.978686 0.666667 0.333333 Sn\n0.478686 0.333333 0.666667 Sn\n0.572654 0.829053 0.658106 Sn\n0.572654 0.829053 0.170947 Sn\n0.072654 0.170947 0.341894 Sn\n0.572654 0.341894 0.170947 Sn\n0.072654 0.170947 0.829053 Sn\n0.072654 0.658106 0.829053 Sn\n",
"nsites": 30,
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"elements": [
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],
"chemical_system": "Co-Ho-Sn",
"density": 9.408912784571525,
"density_atomic": 0.0589777954708069,
"volume": 508.6660116831518,
"volume_molar": 10.210861073945814,
"formula_full": "Ho6 Co16 Sn8",
"formula_reduced": "Ho3(Co2Sn)4",
"formula_anonymous": "A3B4C8",
"energy": -182.28551924,
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"updated_at": "2021-11-28T01:34:40.663000Z",
"spacegroup": 186
},
{
"id": "mp-22879",
"created_at": "2022-09-04T14:39:07.876516Z",
"structure_string": "Pu1 Bi1\n1.0\n0.000000 3.219557 3.219557\n3.219557 0.000000 3.219557\n3.219557 3.219557 0.000000\nPu Bi\n1 1\ndirect\n0.000000 0.000000 0.000000 Pu\n0.500000 0.500000 0.500000 Bi\n",
"nsites": 2,
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"elements": [
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],
"chemical_system": "Bi-Pu",
"density": 11.269642972498827,
"density_atomic": 0.029964818044571583,
"volume": 66.74494058415681,
"volume_molar": 20.097371360781448,
"formula_full": "Pu1 Bi1",
"formula_reduced": "PuBi",
"formula_anonymous": "AB",
"energy": -18.86830418,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:32.518000Z",
"spacegroup": 225
},
{
"id": "mp-1219677",
"created_at": "2022-09-04T14:39:07.671612Z",
"structure_string": "Si18 C20 N2 O36\n1.0\n6.647233 8.471366 0.000000\n-6.647233 8.471366 0.000000\n0.000000 3.267368 10.220427\nSi C N O\n18 20 2 36\ndirect\n0.739412 0.500360 0.260306 Si\n0.259526 0.739973 0.499992 Si\n0.499663 0.260061 0.739869 Si\n0.500360 0.739412 0.260306 Si\n0.260061 0.499663 0.739869 Si\n0.739973 0.259526 0.499992 Si\n0.930162 0.698032 0.164516 Si\n0.163619 0.931012 0.698141 Si\n0.697964 0.164592 0.930852 Si\n0.698032 0.930162 0.164516 Si\n0.164592 0.697964 0.930852 Si\n0.931012 0.163619 0.698141 Si\n0.069788 0.301295 0.836510 Si\n0.835646 0.068810 0.302178 Si\n0.302259 0.835024 0.069553 Si\n0.301295 0.069788 0.836510 Si\n0.835024 0.302259 0.069553 Si\n0.068810 0.835646 0.302178 Si\n0.761242 0.761242 0.797282 C\n0.240594 0.240594 0.200298 C\n0.847597 0.743065 0.671882 C\n0.743065 0.847597 0.671882 C\n0.686259 0.686259 0.885097 C\n0.149174 0.261883 0.325816 C\n0.261883 0.149174 0.325816 C\n0.317197 0.317197 0.113434 C\n0.853522 0.614467 0.630893 C\n0.614467 0.853522 0.630893 C\n0.634074 0.634074 0.799850 C\n0.178180 0.366895 0.365963 C\n0.366895 0.178180 0.365963 C\n0.365108 0.365108 0.193151 C\n0.712650 0.591145 0.679714 C\n0.627920 0.627920 0.583500 C\n0.591145 0.712650 0.679714 C\n0.275401 0.434398 0.301700 C\n0.322698 0.322698 0.412267 C\n0.434398 0.275401 0.301700 C\n0.943487 0.543915 0.568524 N\n0.543915 0.943487 0.568524 N\n0.039823 0.657419 0.039850 O\n0.038421 0.038421 0.657083 O\n0.657419 0.039823 0.039850 O\n0.959883 0.342671 0.960469 O\n0.960387 0.960387 0.342437 O\n0.342671 0.959883 0.960469 O\n0.738135 0.396120 0.396754 O\n0.396120 0.738135 0.396754 O\n0.398070 0.398070 0.737317 O\n0.262311 0.601651 0.601719 O\n0.601651 0.262311 0.601719 O\n0.601559 0.601559 0.261255 O\n0.998869 0.732787 0.268148 O\n0.265123 0.001603 0.733408 O\n0.731284 0.269060 0.999606 O\n0.732787 0.998869 0.268148 O\n0.269060 0.731284 0.999606 O\n0.001603 0.265123 0.733408 O\n0.859332 0.576147 0.237816 O\n0.238483 0.858284 0.577716 O\n0.577003 0.238581 0.858812 O\n0.576147 0.859332 0.237816 O\n0.238581 0.577003 0.858812 O\n0.858284 0.238483 0.577716 O\n0.140626 0.423298 0.763526 O\n0.762737 0.138823 0.425035 O\n0.423882 0.761793 0.140315 O\n0.423298 0.140626 0.763526 O\n0.761793 0.423882 0.140315 O\n0.138823 0.762737 0.425035 O\n0.824776 0.824776 0.111515 O\n0.111661 0.825228 0.825822 O\n0.825228 0.111661 0.825822 O\n0.175447 0.175447 0.890296 O\n0.887057 0.174663 0.174638 O\n0.174663 0.887057 0.174638 O\n",
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"elements": [
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"N",
"O"
],
"chemical_system": "C-N-O-Si",
"density": 1.9471857230963698,
"density_atomic": 0.06602679373867418,
"volume": 1151.0478655195425,
"volume_molar": 9.120752983758205,
"formula_full": "Si18 C20 N2 O36",
"formula_reduced": "Si9C10NO18",
"formula_anonymous": "AB9C10D18",
"energy": -610.2455233799999,
"energy_per_atom": -8.029546360263156,
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"spacegroup": 8
},
{
"id": "mp-1046613",
"created_at": "2022-09-04T14:39:07.892609Z",
"structure_string": "Sr3 Cr2 S2 O5\n1.0\n4.020657 0.000000 0.000000\n0.000000 4.020657 0.000000\n-2.010329 -2.010329 11.382364\nSr Cr S O\n3 2 2 5\ndirect\n0.500000 0.500000 0.000000 Sr\n0.661419 0.661419 0.322837 Sr\n0.338581 0.338581 0.677163 Sr\n0.084325 0.084325 0.168650 Cr\n0.915675 0.915675 0.831350 Cr\n0.193947 0.193947 0.387893 S\n0.806053 0.806053 0.612107 S\n0.085016 0.585016 0.170033 O\n0.585016 0.085016 0.170033 O\n0.914984 0.414984 0.829967 O\n0.414984 0.914984 0.829967 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Cr-O-S-Sr",
"density": 4.61132571410892,
"density_atomic": 0.06521608523439272,
"volume": 184.00368493249596,
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"formula_full": "Sr3 Cr2 S2 O5",
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"formula_anonymous": "A2B2C3D5",
"energy": -85.15189053,
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{
"id": "mp-1177905",
"created_at": "2022-09-04T14:39:07.760975Z",
"structure_string": "Li16 Mn8 P16 O56\n1.0\n5.163257 -8.943023 0.000000\n5.163257 8.943023 0.000000\n0.000000 0.000000 13.647264\nLi Mn P O\n16 8 16 56\ndirect\n0.164117 0.831783 0.171312 Li\n0.167426 0.834275 0.673959 Li\n0.001336 0.499092 0.378379 Li\n0.666667 0.333333 0.678060 Li\n0.666667 0.333333 0.255433 Li\n0.832057 0.167844 0.880494 Li\n0.497756 0.998664 0.378379 Li\n0.168217 0.332334 0.171312 Li\n0.165725 0.333150 0.673959 Li\n0.333333 0.666667 0.878763 Li\n0.667666 0.835883 0.171312 Li\n0.000000 0.000000 0.379439 Li\n0.666850 0.832574 0.673959 Li\n0.832156 0.664213 0.880494 Li\n0.500908 0.502244 0.378379 Li\n0.335787 0.167943 0.880494 Li\n0.166073 0.833337 0.981405 Mn\n0.166187 0.832112 0.482853 Mn\n0.666667 0.333333 0.995489 Mn\n0.666667 0.333333 0.487265 Mn\n0.166663 0.332736 0.981405 Mn\n0.167888 0.334075 0.482853 Mn\n0.667264 0.833927 0.981405 Mn\n0.665925 0.833813 0.482853 Mn\n0.999547 0.499412 0.857820 P\n0.000268 0.500242 0.622584 P\n0.835462 0.166604 0.118838 P\n0.499864 0.000453 0.857820 P\n0.499974 0.999732 0.622584 P\n0.830931 0.166366 0.354040 P\n0.333333 0.666667 0.121779 P\n0.333333 0.666667 0.357131 P\n0.000000 0.000000 0.856925 P\n0.000000 0.000000 0.621836 P\n0.833396 0.668858 0.118838 P\n0.500588 0.500136 0.857820 P\n0.499758 0.500026 0.622584 P\n0.833634 0.664566 0.354040 P\n0.331142 0.164538 0.118838 P\n0.335434 0.169069 0.354040 P\n0.119072 0.658670 0.593905 O\n0.139764 0.646378 0.887532 O\n0.852727 0.491224 0.887550 O\n0.841124 0.460873 0.594615 O\n0.001175 0.499797 0.740783 O\n0.818640 0.307299 0.377548 O\n0.803119 0.289814 0.092440 O\n0.038440 0.380751 0.592809 O\n0.008187 0.360075 0.886986 O\n0.619749 0.158876 0.594615 O\n0.638497 0.147273 0.887550 O\n0.351889 0.991813 0.886986 O\n0.342311 0.961560 0.592809 O\n0.830591 0.159973 0.238905 O\n0.498622 0.998825 0.740783 O\n0.993870 0.200858 0.094118 O\n0.977709 0.177030 0.387984 O\n0.692253 0.021559 0.387916 O\n0.713821 0.009126 0.090431 O\n0.325499 0.805805 0.387974 O\n0.294024 0.785938 0.094086 O\n0.539597 0.880928 0.593905 O\n0.506615 0.860236 0.887532 O\n0.118846 0.158595 0.593229 O\n0.140579 0.146017 0.886827 O\n0.853983 0.994562 0.886827 O\n0.841405 0.960252 0.593229 O\n0.333333 0.666667 0.241276 O\n0.000000 0.000000 0.740242 O\n0.491914 0.705976 0.094086 O\n0.480305 0.674501 0.387974 O\n0.194195 0.519695 0.387974 O\n0.214062 0.508086 0.094086 O\n0.822970 0.800679 0.387984 O\n0.799142 0.793013 0.094118 O\n0.039748 0.881154 0.593229 O\n0.005438 0.859421 0.886827 O\n0.619249 0.657689 0.592809 O\n0.639925 0.648111 0.886986 O\n0.353622 0.493385 0.887532 O\n0.341330 0.460403 0.593905 O\n0.840027 0.670619 0.238905 O\n0.500203 0.501378 0.740783 O\n0.990874 0.704695 0.090431 O\n0.978441 0.670694 0.387916 O\n0.692701 0.511341 0.377548 O\n0.710186 0.513305 0.092440 O\n0.329306 0.307747 0.387916 O\n0.295305 0.286179 0.090431 O\n0.539127 0.380251 0.594615 O\n0.508776 0.361503 0.887550 O\n0.329381 0.169409 0.238905 O\n0.486695 0.196881 0.092440 O\n0.488659 0.181360 0.377548 O\n0.199321 0.022291 0.387984 O\n0.206987 0.006130 0.094118 O\n",
"nsites": 96,
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"elements": [
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"P",
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],
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"volume": 1260.3282724013186,
"volume_molar": 7.906119021050378,
"formula_full": "Li16 Mn8 P16 O56",
"formula_reduced": "Li2MnP2O7",
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"updated_at": "2021-11-28T01:34:31.685000Z",
"spacegroup": 143
},
{
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