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{
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{
"id": "mp-1199923",
"created_at": "2022-09-04T14:42:44.758143Z",
"structure_string": "Nd5 Mg41\n1.0\n-7.347129 7.347129 5.226709\n7.347129 -7.347129 5.226709\n7.347129 7.347129 -5.226709\nNd Mg\n5 41\ndirect\n0.000000 0.000000 0.000000 Nd\n0.763845 0.570724 0.334568 Nd\n0.236155 0.429276 0.665432 Nd\n0.429276 0.763845 0.193121 Nd\n0.570724 0.236155 0.806879 Nd\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.009437 0.597457 0.606894 Mg\n0.990563 0.402543 0.393106 Mg\n0.402543 0.009437 0.411980 Mg\n0.597457 0.990563 0.588020 Mg\n0.877921 0.778494 0.656415 Mg\n0.122079 0.221506 0.343585 Mg\n0.221506 0.877921 0.099427 Mg\n0.778494 0.122079 0.900573 Mg\n0.658925 0.782616 0.441540 Mg\n0.341075 0.217384 0.558460 Mg\n0.217384 0.658925 0.876309 Mg\n0.782616 0.341075 0.123691 Mg\n0.920476 0.086092 0.712556 Mg\n0.373536 0.207919 0.287444 Mg\n0.207919 0.920476 0.834383 Mg\n0.086092 0.373536 0.165617 Mg\n0.079524 0.913908 0.287444 Mg\n0.626464 0.792081 0.712556 Mg\n0.792081 0.079524 0.165617 Mg\n0.913908 0.626464 0.834383 Mg\n0.766709 0.825976 0.212730 Mg\n0.613246 0.553980 0.787270 Mg\n0.553980 0.766709 0.940733 Mg\n0.825976 0.613246 0.059267 Mg\n0.233291 0.174024 0.787270 Mg\n0.386754 0.446020 0.212730 Mg\n0.446020 0.233291 0.059267 Mg\n0.174024 0.386754 0.940733 Mg\n0.181923 0.891619 0.556636 Mg\n0.334982 0.625287 0.443364 Mg\n0.625287 0.181923 0.290305 Mg\n0.891619 0.334982 0.709695 Mg\n0.818077 0.108381 0.443364 Mg\n0.665018 0.374713 0.556636 Mg\n0.374713 0.818077 0.709695 Mg\n0.108381 0.665018 0.290305 Mg\n",
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"spacegroup": 87
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{
"id": "mp-767392",
"created_at": "2022-09-04T14:42:45.930985Z",
"structure_string": "Li7 Ti7 Nb5 O30\n1.0\n2.583214 -4.474258 0.000000\n2.583214 4.474258 0.000000\n0.000000 0.000000 23.826242\nLi Ti Nb O\n7 7 5 30\ndirect\n0.666667 0.333333 0.274875 Li\n0.333333 0.666667 0.080503 Li\n0.333333 0.666667 0.373444 Li\n0.333333 0.666667 0.628055 Li\n0.333333 0.666667 0.923189 Li\n0.666667 0.333333 0.529166 Li\n0.000000 0.000000 0.202717 Li\n0.666667 0.333333 0.885734 Ti\n0.666667 0.333333 0.011417 Ti\n0.666667 0.333333 0.691085 Ti\n0.000000 0.000000 0.590123 Ti\n0.000000 0.000000 0.713981 Ti\n0.000000 0.000000 0.981451 Ti\n0.000000 0.000000 0.104532 Ti\n0.666667 0.333333 0.404363 Nb\n0.333333 0.666667 0.202902 Nb\n0.333333 0.666667 0.501870 Nb\n0.333333 0.666667 0.799396 Nb\n0.000000 0.000000 0.308621 Nb\n0.254743 0.334351 0.148320 O\n0.342599 0.305411 0.351426 O\n0.337691 0.338252 0.745115 O\n0.606342 0.606748 0.452731 O\n0.311773 0.031644 0.043900 O\n0.719870 0.688227 0.043900 O\n0.393252 0.999594 0.452731 O\n0.661748 0.999439 0.745115 O\n0.962812 0.657401 0.351426 O\n0.665649 0.920392 0.148320 O\n0.000561 0.662309 0.745115 O\n0.694589 0.037188 0.351426 O\n0.662179 0.961365 0.553782 O\n0.079608 0.745257 0.148320 O\n0.699702 0.055689 0.948709 O\n0.968356 0.280130 0.043900 O\n0.604239 0.611304 0.847247 O\n0.000406 0.393658 0.452731 O\n0.953282 0.269576 0.653604 O\n0.673091 0.711844 0.252574 O\n0.007064 0.395761 0.847247 O\n0.730424 0.683706 0.653604 O\n0.038753 0.326909 0.252574 O\n0.299186 0.337821 0.553782 O\n0.944311 0.644013 0.948709 O\n0.355987 0.300298 0.948709 O\n0.038635 0.700814 0.553782 O\n0.288156 0.961247 0.252574 O\n0.316294 0.046718 0.653604 O\n0.388696 0.992936 0.847247 O\n",
"nsites": 49,
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"elements": [
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"O"
],
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"formula_full": "Li7 Ti7 Nb5 O30",
"formula_reduced": "Li7Ti7Nb5O30",
"formula_anonymous": "A5B7C7D30",
"energy": -418.78740619,
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"spacegroup": 143
},
{
"id": "mp-1245647",
"created_at": "2022-09-04T14:42:44.378385Z",
"structure_string": "Zn4 Ag4 N4\n1.0\n5.217861 0.000000 -1.791256\n0.000000 6.477777 0.000000\n-2.561733 0.000000 6.628089\nZn Ag N\n4 4 4\ndirect\n0.500194 0.372021 0.834245 Zn\n0.499806 0.872021 0.665755 Zn\n0.499806 0.627979 0.165755 Zn\n0.500194 0.127979 0.334245 Zn\n0.000273 0.249903 0.843787 Ag\n0.999727 0.749903 0.656213 Ag\n0.999727 0.750097 0.156213 Ag\n0.000273 0.250097 0.343787 Ag\n0.499784 0.677819 0.876019 N\n0.500216 0.177819 0.623981 N\n0.500216 0.322181 0.123981 N\n0.499784 0.822181 0.376019 N\n",
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"elements": [
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"N"
],
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"density_atomic": 0.06175837403805543,
"volume": 194.30563363934445,
"volume_molar": 9.751132301976028,
"formula_full": "Zn4 Ag4 N4",
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"formula_anonymous": "ABC",
"energy": -46.59693437,
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"updated_at": "2021-11-28T01:35:58.087000Z",
"spacegroup": 64
},
{
"id": "mp-1233449",
"created_at": "2022-09-04T14:42:45.648728Z",
"structure_string": "Mg1 Tl2 Pb16 Br18 O8\n1.0\n8.445584 0.000000 -0.000000\n0.000000 12.610913 -0.000000\n0.000000 0.000000 12.610913\nMg Tl Pb Br O\n1 2 16 18 8\ndirect\n0.107289 0.750000 0.750000 Mg\n0.669481 0.750000 0.750000 Tl\n0.332131 0.250000 0.250000 Tl\n0.822410 0.334024 0.981636 Pb\n0.354924 0.194679 0.613340 Pb\n0.176524 0.665424 0.018536 Pb\n0.645025 0.386358 0.694304 Pb\n0.645025 0.113642 0.805696 Pb\n0.645025 0.805696 0.386358 Pb\n0.176524 0.834576 0.481464 Pb\n0.822410 0.981636 0.165976 Pb\n0.354924 0.613340 0.305321 Pb\n0.176524 0.481464 0.665424 Pb\n0.822410 0.165976 0.518364 Pb\n0.354924 0.886660 0.194679 Pb\n0.354924 0.305321 0.886660 Pb\n0.176524 0.018536 0.834576 Pb\n0.645025 0.694304 0.113642 Pb\n0.822410 0.518364 0.334024 Pb\n0.884797 0.867821 0.962992 Br\n0.113875 0.132967 0.037970 Br\n0.113875 0.462030 0.132967 Br\n0.599349 0.432014 0.130027 Br\n0.403208 0.567468 0.870494 Br\n0.403208 0.629506 0.567468 Br\n0.113875 0.367033 0.462030 Br\n0.113875 0.037970 0.367033 Br\n0.599349 0.067986 0.369973 Br\n0.000287 0.750000 0.250000 Br\n0.884797 0.962992 0.632179 Br\n0.403208 0.932532 0.629506 Br\n0.884797 0.537008 0.867821 Br\n0.599349 0.369973 0.432014 Br\n0.403208 0.870494 0.932532 Br\n0.884797 0.632179 0.537008 Br\n0.599349 0.130027 0.067986 Br\n0.000287 0.250000 0.750000 Br\n0.627857 0.204013 0.641794 O\n0.372007 0.141696 0.795912 O\n0.372007 0.704088 0.141696 O\n0.627857 0.641794 0.295987 O\n0.627857 0.858206 0.204013 O\n0.372007 0.358304 0.704088 O\n0.627857 0.295987 0.858206 O\n0.372007 0.795912 0.358304 O\n",
"nsites": 45,
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"elements": [
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],
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"density": 6.57040188712705,
"density_atomic": 0.033503468377115146,
"volume": 1343.1445214411792,
"volume_molar": 17.974678598092485,
"formula_full": "Mg1 Tl2 Pb16 Br18 O8",
"formula_reduced": "MgTl2Pb16(Br9O4)2",
"formula_anonymous": "AB2C8D16E18",
"energy": -185.47689827,
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"spacegroup": 75
},
{
"id": "mp-1968",
"created_at": "2022-09-04T14:42:44.766904Z",
"structure_string": "La2 O3\n1.0\n1.969171 -3.410703 0.000000\n1.969171 3.410703 0.000000\n0.000000 0.000000 6.180293\nLa O\n2 3\ndirect\n0.666667 0.333333 0.752853 La\n0.333333 0.666667 0.247147 La\n0.666667 0.333333 0.354572 O\n0.333333 0.666667 0.645428 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 5,
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"elements": [
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"density": 6.516973662885817,
"density_atomic": 0.060228716635564304,
"volume": 83.01687765081088,
"volume_molar": 9.998786453377624,
"formula_full": "La2 O3",
"formula_reduced": "La2O3",
"formula_anonymous": "A2B3",
"energy": -43.96461732,
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"updated_at": "2021-11-28T01:35:54.147000Z",
"spacegroup": 164
},
{
"id": "mp-615444",
"created_at": "2022-09-04T14:42:45.660253Z",
"structure_string": "Cr2 P2 C10 Br6 O10\n1.0\n6.793799 0.000000 0.000000\n0.267561 6.908938 0.000000\n0.680365 0.452088 13.804991\nCr P C Br O\n2 2 10 6 10\ndirect\n0.778890 0.219968 0.327299 Cr\n0.221110 0.780032 0.672701 Cr\n0.323099 0.815514 0.828219 P\n0.676901 0.184486 0.171781 P\n0.021091 0.080132 0.293903 C\n0.338454 0.016792 0.627675 C\n0.894844 0.458503 0.283131 C\n0.876896 0.250262 0.452327 C\n0.661546 0.983208 0.372325 C\n0.535235 0.353132 0.366028 C\n0.464765 0.646868 0.633972 C\n0.978909 0.919868 0.706097 C\n0.105156 0.541497 0.716869 C\n0.123104 0.749738 0.547673 C\n0.586226 0.634157 0.874217 Br\n0.107807 0.737237 0.951270 Br\n0.413774 0.365843 0.125783 Br\n0.892193 0.262763 0.048730 Br\n0.402617 0.109772 0.872177 Br\n0.597383 0.890228 0.127823 Br\n0.032677 0.399216 0.743789 O\n0.613757 0.572424 0.609229 O\n0.967323 0.600784 0.256211 O\n0.169943 0.997590 0.277041 O\n0.058522 0.734939 0.472472 O\n0.590067 0.841925 0.401685 O\n0.409933 0.158075 0.598315 O\n0.941478 0.265061 0.527528 O\n0.386243 0.427576 0.390771 O\n0.830057 0.002410 0.722959 O\n",
"nsites": 30,
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],
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"density_atomic": 0.04629788349346108,
"volume": 647.9777850803282,
"volume_molar": 13.007378103689215,
"formula_full": "Cr2 P2 C10 Br6 O10",
"formula_reduced": "CrPC5Br3O5",
"formula_anonymous": "ABC3D5E5",
"energy": -206.32079375,
"energy_per_atom": -6.877359791666667,
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"updated_at": "2021-11-28T01:36:03.008000Z",
"spacegroup": 2
},
{
"id": "mp-504593",
"created_at": "2022-09-04T14:42:44.165491Z",
"structure_string": "Pb8 C4 Cl8 O12\n1.0\n8.267581 0.000000 0.000000\n0.000000 8.267581 0.000000\n0.000000 0.000000 9.028242\nPb C Cl O\n8 4 8 12\ndirect\n0.167263 0.667263 0.258885 Pb\n0.332737 0.167263 0.258885 Pb\n0.667263 0.832737 0.258885 Pb\n0.667263 0.832737 0.741115 Pb\n0.332737 0.167263 0.741115 Pb\n0.832737 0.332737 0.258885 Pb\n0.167263 0.667263 0.741115 Pb\n0.832737 0.332737 0.741115 Pb\n0.323239 0.823239 0.000000 C\n0.176761 0.323239 0.000000 C\n0.823239 0.676761 0.000000 C\n0.676761 0.176761 0.000000 C\n0.000000 0.000000 0.244894 Cl\n0.500000 0.500000 0.755106 Cl\n0.000000 0.000000 0.755106 Cl\n0.500000 0.500000 0.244894 Cl\n0.352315 0.852315 0.500000 Cl\n0.147685 0.352315 0.500000 Cl\n0.852315 0.647685 0.500000 Cl\n0.647685 0.147685 0.500000 Cl\n0.210721 0.710721 0.000000 O\n0.289279 0.210721 0.000000 O\n0.710721 0.789279 0.000000 O\n0.789279 0.289279 0.000000 O\n0.372977 0.872977 0.127813 O\n0.127023 0.372977 0.127813 O\n0.872977 0.627023 0.127813 O\n0.872977 0.627023 0.872187 O\n0.127023 0.372977 0.872187 O\n0.627023 0.127023 0.127813 O\n0.372977 0.872977 0.872187 O\n0.627023 0.127023 0.872187 O\n",
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"formula_full": "Pb8 C4 Cl8 O12",
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"energy": -195.69678521,
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"spacegroup": 127
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{
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"created_at": "2022-09-04T14:42:45.990467Z",
"structure_string": "Cs4 Ti2 S6\n1.0\n4.574690 -6.396315 0.000000\n4.574690 6.396315 0.000000\n0.000000 0.000000 6.588547\nCs Ti S\n4 2 6\ndirect\n0.317859 0.005418 0.250000 Cs\n0.682141 0.994582 0.750000 Cs\n0.994582 0.682141 0.750000 Cs\n0.005418 0.317859 0.250000 Cs\n0.421798 0.421798 0.750000 Ti\n0.578202 0.578202 0.250000 Ti\n0.626470 0.373530 0.500000 S\n0.373530 0.626470 0.000000 S\n0.176893 0.176893 0.750000 S\n0.823107 0.823107 0.250000 S\n0.626470 0.373530 0.000000 S\n0.373530 0.626470 0.500000 S\n",
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"volume": 385.57703303774815,
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"formula_full": "Cs4 Ti2 S6",
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{
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{
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{
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{
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}