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{
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"results": [
{
"id": "mp-532562",
"created_at": "2022-09-04T14:44:15.776409Z",
"structure_string": "K10 Zr3 Mn1 Mo12 O48\n1.0\n13.221131 -5.410197 0.000000\n13.221131 5.410197 0.000000\n11.007234 0.000000 9.105457\nK Zr Mn Mo O\n10 3 1 12 48\ndirect\n0.894486 0.894486 0.894486 K\n0.600699 0.600699 0.600699 K\n0.873171 0.120850 0.505851 K\n0.505851 0.873171 0.120850 K\n0.120850 0.505851 0.873171 K\n0.401185 0.401185 0.401185 K\n0.606652 0.387007 0.006122 K\n0.387007 0.006122 0.606652 K\n0.006122 0.606652 0.387007 K\n0.107540 0.107540 0.107540 K\n0.000102 0.000102 0.000102 Zr\n0.752190 0.752190 0.752190 Zr\n0.247948 0.247948 0.247948 Zr\n0.500130 0.500130 0.500130 Mn\n0.989281 0.227360 0.630514 Mo\n0.630514 0.989281 0.227360 Mo\n0.863982 0.515391 0.273972 Mo\n0.227360 0.630514 0.989281 Mo\n0.515391 0.273972 0.863982 Mo\n0.273972 0.863982 0.515391 Mo\n0.726746 0.485348 0.135324 Mo\n0.485348 0.135324 0.726746 Mo\n0.773452 0.011322 0.368855 Mo\n0.135324 0.726746 0.485348 Mo\n0.368855 0.773452 0.011322 Mo\n0.011322 0.368855 0.773452 Mo\n0.954292 0.747454 0.647543 O\n0.747454 0.647543 0.954292 O\n0.647543 0.954292 0.747454 O\n0.853573 0.547275 0.750698 O\n0.952413 0.215596 0.925712 O\n0.925712 0.952413 0.215596 O\n0.750698 0.853573 0.547275 O\n0.547275 0.750698 0.853573 O\n0.866394 0.394985 0.647928 O\n0.215596 0.925712 0.952413 O\n0.647928 0.866394 0.394985 O\n0.861725 0.601361 0.322337 O\n0.903864 0.179183 0.633146 O\n0.394985 0.647928 0.866394 O\n0.601361 0.322337 0.861725 O\n0.633146 0.903864 0.179183 O\n0.842965 0.640169 0.106900 O\n0.322337 0.861725 0.601361 O\n0.717777 0.454736 0.424365 O\n0.640169 0.106900 0.842965 O\n0.179183 0.633146 0.903864 O\n0.454736 0.424365 0.717777 O\n0.894066 0.361891 0.155346 O\n0.424365 0.717777 0.454736 O\n0.575901 0.544834 0.282436 O\n0.106900 0.842965 0.640169 O\n0.544834 0.282436 0.575901 O\n0.822529 0.096885 0.364987 O\n0.361891 0.155346 0.894066 O\n0.282436 0.575901 0.544834 O\n0.679322 0.399311 0.136581 O\n0.155346 0.894066 0.361891 O\n0.364987 0.822529 0.096885 O\n0.399311 0.136581 0.679322 O\n0.606162 0.135315 0.350384 O\n0.096885 0.364987 0.822529 O\n0.136581 0.679322 0.399311 O\n0.350384 0.606162 0.135315 O\n0.784702 0.046905 0.074631 O\n0.135315 0.350384 0.606162 O\n0.453121 0.148413 0.248839 O\n0.248839 0.453121 0.148413 O\n0.074631 0.784702 0.046905 O\n0.046905 0.074631 0.784702 O\n0.148413 0.248839 0.453121 O\n0.354504 0.251967 0.046095 O\n0.251967 0.046095 0.354504 O\n0.046095 0.354504 0.251967 O\n",
"nsites": 74,
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"elements": [
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"Zr",
"Mn",
"Mo",
"O"
],
"chemical_system": "K-Mn-Mo-O-Zr",
"density": 3.36394915982528,
"density_atomic": 0.05680914965917116,
"volume": 1302.607070233687,
"volume_molar": 10.600652880970904,
"formula_full": "K10 Zr3 Mn1 Mo12 O48",
"formula_reduced": "K10Zr3Mn(MoO4)12",
"formula_anonymous": "AB3C10D12E48",
"energy": -586.1808925299999,
"energy_per_atom": -7.921363412567567,
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"updated_at": "2021-11-28T01:36:37.132000Z",
"spacegroup": 146
},
{
"id": "mp-1104730",
"created_at": "2022-09-04T14:44:15.855237Z",
"structure_string": "Sm2 Ni8 Sn4\n1.0\n-3.835712 -3.835712 3.963347\n-3.835712 3.835712 -3.963347\n3.835712 -3.835712 -3.963347\nSm Ni Sn\n2 8 4\ndirect\n0.500000 0.000000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.719111 0.442965 0.444142 Ni\n0.280889 0.725030 0.723854 Ni\n0.998823 0.942965 0.223854 Ni\n0.001177 0.225030 0.944142 Ni\n0.001177 0.276146 0.557035 Ni\n0.998823 0.555858 0.274970 Ni\n0.280889 0.055858 0.057035 Ni\n0.719111 0.776146 0.774970 Ni\n0.316039 0.408019 0.408019 Sn\n0.683961 0.091981 0.091981 Sn\n0.000000 0.908019 0.591981 Sn\n0.000000 0.591981 0.908019 Sn\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Ni-Sm-Sn",
"density": 8.864245401072335,
"density_atomic": 0.060022483989204296,
"volume": 233.24592835108348,
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"formula_full": "Sm2 Ni8 Sn4",
"formula_reduced": "Sm(Ni2Sn)2",
"formula_anonymous": "AB2C4",
"energy": -77.47852148,
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"updated_at": "2021-11-28T01:36:29.034000Z",
"spacegroup": 140
},
{
"id": "mp-569224",
"created_at": "2022-09-04T14:44:15.864807Z",
"structure_string": "Sb4 I12\n1.0\n11.715895 0.000000 0.000000\n0.000000 7.912282 0.000000\n0.000000 2.942917 8.372780\nSb I\n4 12\ndirect\n0.662116 0.952351 0.676013 Sb\n0.837884 0.952351 0.176013 Sb\n0.162116 0.047649 0.823987 Sb\n0.337884 0.047649 0.323987 Sb\n0.446295 0.788210 0.696434 I\n0.752775 0.682851 0.452850 I\n0.747225 0.682851 0.952850 I\n0.898161 0.206678 0.320082 I\n0.101839 0.793322 0.679918 I\n0.601839 0.206678 0.820082 I\n0.553705 0.211790 0.303566 I\n0.053705 0.788210 0.196434 I\n0.946295 0.211790 0.803566 I\n0.398161 0.793322 0.179918 I\n0.252775 0.317149 0.047150 I\n0.247225 0.317149 0.547150 I\n",
"nsites": 16,
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"elements": [
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"I"
],
"chemical_system": "I-Sb",
"density": 4.300067422733588,
"density_atomic": 0.02061451276089699,
"volume": 776.1522275874446,
"volume_molar": 29.213112285744668,
"formula_full": "Sb4 I12",
"formula_reduced": "SbI3",
"formula_anonymous": "AB3",
"energy": -44.35721921,
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"updated_at": "2021-11-28T01:36:36.303000Z",
"spacegroup": 14
},
{
"id": "mp-1206240",
"created_at": "2022-09-04T14:44:15.867214Z",
"structure_string": "Sm2 Cu3 Sn3\n1.0\n3.211539 -0.003375 0.007378\n0.000512 2.873683 -0.004335\n0.050725 -0.033717 22.429691\nSm Cu Sn\n2 3 3\ndirect\n0.500265 0.499836 0.754582 Sm\n0.499767 0.500143 0.245394 Sm\n0.499759 0.500081 0.118462 Cu\n0.500238 0.499895 0.881540 Cu\n0.499993 0.499990 0.500008 Cu\n0.500383 0.499739 0.387440 Sn\n0.499612 0.500257 0.612571 Sn\n0.499984 0.500058 0.000002 Sn\n",
"nsites": 8,
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"elements": [
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"Cu",
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],
"chemical_system": "Cu-Sm-Sn",
"density": 6.798458703754649,
"density_atomic": 0.038647178748684174,
"volume": 207.00087972844273,
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"formula_full": "Sm2 Cu3 Sn3",
"formula_reduced": "Sm2(CuSn)3",
"formula_anonymous": "A2B3C3",
"energy": -29.0041672,
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"updated_at": "2021-11-28T01:36:31.723000Z",
"spacegroup": 47
},
{
"id": "mp-1209595",
"created_at": "2022-09-04T14:44:15.872912Z",
"structure_string": "Rb12 Yb4 Cl24\n1.0\n4.060422 12.943218 0.000000\n-4.060422 12.943218 0.000000\n0.000000 2.437730 12.632553\nRb Yb Cl\n12 4 24\ndirect\n0.304797 0.795002 0.068186 Rb\n0.695203 0.204998 0.931814 Rb\n0.204998 0.695203 0.431814 Rb\n0.795002 0.304797 0.568186 Rb\n0.472614 0.838653 0.351480 Rb\n0.527386 0.161347 0.648520 Rb\n0.161347 0.527386 0.148520 Rb\n0.838653 0.472614 0.851480 Rb\n0.650678 0.025190 0.298408 Rb\n0.349322 0.974810 0.701592 Rb\n0.974810 0.349322 0.201592 Rb\n0.025190 0.650678 0.798408 Rb\n0.786883 0.213117 0.250000 Yb\n0.213117 0.786883 0.750000 Yb\n0.500000 0.000000 0.000000 Yb\n0.000000 0.500000 0.500000 Yb\n0.618740 0.718274 0.081519 Cl\n0.381260 0.281726 0.918481 Cl\n0.281726 0.381260 0.418481 Cl\n0.718274 0.618740 0.581519 Cl\n0.502139 0.382328 0.173823 Cl\n0.497861 0.617672 0.826177 Cl\n0.617672 0.497861 0.326177 Cl\n0.382328 0.502139 0.673823 Cl\n0.789260 0.862938 0.035555 Cl\n0.210740 0.137062 0.964445 Cl\n0.137062 0.210740 0.464445 Cl\n0.862938 0.789260 0.535555 Cl\n0.900021 0.982943 0.699922 Cl\n0.099979 0.017057 0.300078 Cl\n0.017057 0.099979 0.800078 Cl\n0.982943 0.900021 0.199922 Cl\n0.718699 0.161881 0.443680 Cl\n0.281301 0.838119 0.556320 Cl\n0.838119 0.281301 0.056320 Cl\n0.161881 0.718699 0.943680 Cl\n0.356633 0.144989 0.189795 Cl\n0.643367 0.855011 0.810205 Cl\n0.855011 0.643367 0.310205 Cl\n0.144989 0.356633 0.689795 Cl\n",
"nsites": 40,
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"elements": [
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"Yb",
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],
"chemical_system": "Cl-Rb-Yb",
"density": 3.212319416535349,
"density_atomic": 0.030124887137629536,
"volume": 1327.8058044584434,
"volume_molar": 19.990583640984458,
"formula_full": "Rb12 Yb4 Cl24",
"formula_reduced": "Rb3YbCl6",
"formula_anonymous": "AB3C6",
"energy": -150.46330729,
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"updated_at": "2021-11-28T01:36:27.901000Z",
"spacegroup": 15
},
{
"id": "mp-1199924",
"created_at": "2022-09-04T14:44:17.177825Z",
"structure_string": "Rb4 Ti6 P8 O36\n1.0\n16.985112 0.000000 0.000000\n0.000000 5.304011 0.000000\n0.000000 5.233519 8.652570\nRb Ti P O\n4 6 8 36\ndirect\n0.127668 0.467911 0.859352 Rb\n0.627668 0.532089 0.640648 Rb\n0.872332 0.532089 0.140648 Rb\n0.372332 0.467911 0.359352 Rb\n0.165683 0.955745 0.347629 Ti\n0.665683 0.044255 0.152371 Ti\n0.000000 0.500000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.834317 0.044255 0.652371 Ti\n0.334317 0.955745 0.847629 Ti\n0.916465 0.367949 0.826500 P\n0.416465 0.632051 0.673500 P\n0.083535 0.632051 0.173500 P\n0.583535 0.367949 0.326500 P\n0.818874 0.755617 0.423313 P\n0.318874 0.244383 0.076687 P\n0.181126 0.244383 0.576687 P\n0.681126 0.755617 0.923313 P\n0.278953 0.073720 0.234453 O\n0.778953 0.926280 0.265547 O\n0.144063 0.832212 0.193830 O\n0.644063 0.167788 0.306170 O\n0.130784 0.367986 0.184445 O\n0.630784 0.632014 0.315555 O\n0.202559 0.120137 0.473387 O\n0.702559 0.879863 0.026613 O\n0.214421 0.570290 0.490881 O\n0.714421 0.429710 0.009119 O\n0.071992 0.826619 0.433376 O\n0.571992 0.173381 0.066624 O\n0.979467 0.485623 0.697332 O\n0.479467 0.514377 0.802668 O\n0.093093 0.239235 0.602354 O\n0.593093 0.760765 0.897646 O\n0.020533 0.514377 0.302668 O\n0.520533 0.485623 0.197332 O\n0.906907 0.760765 0.397646 O\n0.406907 0.239235 0.102354 O\n0.928008 0.173381 0.566624 O\n0.428008 0.826619 0.933376 O\n0.855937 0.167788 0.806170 O\n0.355937 0.832212 0.693830 O\n0.869216 0.632014 0.815555 O\n0.369216 0.367986 0.684445 O\n0.785579 0.429710 0.509119 O\n0.285579 0.570290 0.990881 O\n0.797441 0.879863 0.526613 O\n0.297441 0.120137 0.973387 O\n0.721047 0.926280 0.765547 O\n0.221047 0.073720 0.734453 O\n0.955012 0.213676 0.988030 O\n0.455012 0.786324 0.511970 O\n0.044988 0.786324 0.011970 O\n0.544988 0.213676 0.488030 O\n",
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"formula_full": "Rb4 Ti6 P8 O36",
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"updated_at": "2021-11-28T01:36:30.808000Z",
"spacegroup": 14
},
{
"id": "mp-1191739",
"created_at": "2022-09-04T14:44:17.179175Z",
"structure_string": "Sm6 Ga2 Co2 S14\n1.0\n4.881019 -8.454174 0.000000\n4.881019 8.454174 0.000000\n0.000000 0.000000 6.143733\nSm Ga Co S\n6 2 2 14\ndirect\n0.152332 0.372847 0.821342 Sm\n0.220515 0.847668 0.821342 Sm\n0.627153 0.779485 0.821342 Sm\n0.847668 0.627153 0.321342 Sm\n0.779485 0.152332 0.321342 Sm\n0.372847 0.220515 0.321342 Sm\n0.666667 0.333333 0.895205 Ga\n0.333333 0.666667 0.395205 Ga\n0.000000 0.000000 0.501108 Co\n0.000000 0.000000 0.001108 Co\n0.430825 0.519223 0.547040 S\n0.088398 0.569175 0.547040 S\n0.480777 0.911602 0.547040 S\n0.569175 0.480777 0.047040 S\n0.911602 0.430825 0.047040 S\n0.519223 0.088398 0.047040 S\n0.666667 0.333333 0.528761 S\n0.333333 0.666667 0.028761 S\n0.871612 0.091722 0.743581 S\n0.220110 0.128388 0.743581 S\n0.908278 0.779890 0.743581 S\n0.128388 0.908278 0.243581 S\n0.779890 0.871612 0.243581 S\n0.091722 0.220110 0.243581 S\n",
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"formula_full": "Sm6 Ga2 Co2 S14",
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{
"id": "mp-541854",
"created_at": "2022-09-04T14:44:17.194113Z",
"structure_string": "Zr2 Co21 B6\n1.0\n0.000000 5.298146 5.298146\n5.298146 0.000000 5.298146\n5.298146 5.298146 0.000000\nZr Co B\n2 21 6\ndirect\n0.750000 0.750000 0.750000 Zr\n0.250000 0.250000 0.250000 Zr\n0.000000 0.000000 0.000000 Co\n0.614095 0.614095 0.157716 Co\n0.614095 0.157716 0.614095 Co\n0.157716 0.614095 0.614095 Co\n0.614095 0.614095 0.614095 Co\n0.385905 0.385905 0.842284 Co\n0.385905 0.842284 0.385905 Co\n0.842284 0.385905 0.385905 Co\n0.385905 0.385905 0.385905 Co\n0.000000 0.000000 0.336627 Co\n0.663373 0.000000 0.336627 Co\n0.000000 0.663373 0.336627 Co\n0.663373 0.336627 0.000000 Co\n0.000000 0.336627 0.000000 Co\n0.000000 0.336627 0.663373 Co\n0.336627 0.663373 0.000000 Co\n0.336627 0.000000 0.663373 Co\n0.336627 0.000000 0.000000 Co\n0.000000 0.000000 0.663373 Co\n0.000000 0.663373 0.000000 Co\n0.663373 0.000000 0.000000 Co\n0.726382 0.726382 0.273618 B\n0.273618 0.726382 0.273618 B\n0.726382 0.273618 0.273618 B\n0.273618 0.273618 0.726382 B\n0.726382 0.273618 0.726382 B\n0.273618 0.726382 0.726382 B\n",
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],
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