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{
"id": "mp-727270",
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"structure_string": "Zn16 As12 N4 O52\n1.0\n-7.021858 7.021858 7.021858\n7.021858 -7.021858 7.021858\n7.021858 7.021858 -7.021858\nZn As N O\n16 12 4 52\ndirect\n0.539010 0.771800 0.961010 Zn\n0.578000 0.538990 0.310789 Zn\n0.267210 0.189211 0.728200 Zn\n0.310789 0.578000 0.538990 Zn\n0.728200 0.267210 0.189211 Zn\n0.961010 0.539010 0.771800 Zn\n0.189211 0.728200 0.267210 Zn\n0.771800 0.961010 0.539010 Zn\n0.538990 0.310789 0.578000 Zn\n0.960990 0.922000 0.232790 Zn\n0.922000 0.232790 0.960990 Zn\n0.232790 0.960990 0.922000 Zn\n0.500000 0.000000 0.413920 Zn\n0.086080 0.086080 0.086080 Zn\n0.000000 0.413920 0.500000 Zn\n0.413920 0.500000 0.000000 Zn\n0.225795 0.697243 0.768019 As\n0.457775 0.731981 0.429224 As\n0.028552 0.070776 0.802757 As\n0.429224 0.457775 0.731981 As\n0.802757 0.028552 0.070776 As\n0.768019 0.225795 0.697243 As\n0.070776 0.802757 0.028552 As\n0.697243 0.768019 0.225795 As\n0.731981 0.429224 0.457775 As\n0.274205 0.042225 0.471448 As\n0.042225 0.471448 0.274205 As\n0.471448 0.274205 0.042225 As\n0.500000 0.000000 0.737025 N\n0.762975 0.762975 0.762975 N\n0.000000 0.737025 0.500000 N\n0.737025 0.500000 0.000000 N\n0.396191 0.793790 0.861673 O\n0.534518 0.638327 0.432117 O\n0.102401 0.067883 0.706210 O\n0.432117 0.534518 0.638327 O\n0.706210 0.102401 0.067883 O\n0.861673 0.396191 0.793790 O\n0.067883 0.706210 0.102401 O\n0.793790 0.861673 0.396191 O\n0.638327 0.432117 0.534518 O\n0.103809 0.965482 0.397599 O\n0.965482 0.397599 0.103809 O\n0.397599 0.103809 0.965482 O\n0.180172 0.580479 0.605784 O\n0.574388 0.894216 0.474695 O\n0.099694 0.025305 0.919521 O\n0.474695 0.574388 0.894216 O\n0.919521 0.099694 0.025305 O\n0.605784 0.180172 0.580479 O\n0.025305 0.919521 0.099694 O\n0.580479 0.605784 0.180172 O\n0.894216 0.474695 0.574388 O\n0.319828 0.925612 0.400306 O\n0.925612 0.400306 0.319828 O\n0.400306 0.319828 0.925612 O\n0.152918 0.602254 0.828514 O\n0.324404 0.671486 0.273740 O\n0.050665 0.226260 0.897746 O\n0.273740 0.324404 0.671486 O\n0.897746 0.050665 0.226260 O\n0.828514 0.152918 0.602254 O\n0.226260 0.897746 0.050665 O\n0.602254 0.828514 0.152918 O\n0.671486 0.273740 0.324404 O\n0.347082 0.175596 0.449335 O\n0.175596 0.449335 0.347082 O\n0.449335 0.347082 0.175596 O\n0.162714 0.801593 0.750406 O\n0.412308 0.749594 0.551187 O\n0.861121 0.948813 0.698407 O\n0.551187 0.412308 0.749594 O\n0.698407 0.861121 0.948813 O\n0.750406 0.162714 0.801593 O\n0.948813 0.698407 0.861121 O\n0.801593 0.750406 0.162714 O\n0.749594 0.551187 0.412308 O\n0.337286 0.087692 0.638879 O\n0.087692 0.638879 0.337286 O\n0.638879 0.337286 0.087692 O\n0.500000 0.000000 0.255309 O\n0.244691 0.244691 0.244691 O\n0.000000 0.255309 0.500000 O\n0.255309 0.500000 0.000000 O\n",
"nsites": 84,
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"elements": [
"Zn",
"As",
"N",
"O"
],
"chemical_system": "As-N-O-Zn",
"density": 3.3975928814287593,
"density_atomic": 0.0606545195132613,
"volume": 1384.8926786343518,
"volume_molar": 9.928593628844656,
"formula_full": "Zn16 As12 N4 O52",
"formula_reduced": "Zn4As3NO13",
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"energy": -454.61750216,
"energy_per_atom": -5.412113120952381,
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"band_gap": 0.002,
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"updated_at": "2021-11-28T01:36:13.649000Z",
"spacegroup": 199
},
{
"id": "mp-1180828",
"created_at": "2022-09-04T14:43:38.937948Z",
"structure_string": "K8 Eu2 P4 S16\n1.0\n-4.455291 4.916009 9.211968\n4.455291 -4.916009 9.211968\n4.455291 4.916009 -9.211968\nK Eu P S\n8 2 4 16\ndirect\n0.917759 0.797717 0.879958 K\n0.493691 0.743691 0.750000 K\n0.082241 0.202283 0.120042 K\n0.006309 0.256309 0.750000 K\n0.582241 0.962199 0.379958 K\n0.506309 0.256309 0.250000 K\n0.993691 0.743691 0.250000 K\n0.417759 0.037801 0.620042 K\n0.250000 0.500000 0.750000 Eu\n0.750000 0.500000 0.250000 Eu\n0.128010 0.833587 0.705577 P\n0.871990 0.166413 0.294423 P\n0.628010 0.422433 0.794423 P\n0.371990 0.577567 0.205577 P\n0.394473 0.370171 0.975698 S\n0.748831 0.282945 0.870152 S\n0.912793 0.878678 0.629848 S\n0.412793 0.282945 0.534115 S\n0.087207 0.121322 0.370152 S\n0.605527 0.629829 0.024302 S\n0.262364 0.506937 0.244573 S\n0.894473 0.418776 0.524302 S\n0.587207 0.717055 0.465885 S\n0.762364 0.017792 0.255427 S\n0.248831 0.878678 0.965885 S\n0.105527 0.581224 0.475698 S\n0.751169 0.121322 0.034115 S\n0.251169 0.717055 0.129848 S\n0.737636 0.493063 0.755427 S\n0.237636 0.982208 0.744573 S\n",
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"P",
"S"
],
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"density": 2.5794318285131097,
"density_atomic": 0.03717235687124454,
"volume": 807.0513285964693,
"volume_molar": 16.200589004509833,
"formula_full": "K8 Eu2 P4 S16",
"formula_reduced": "K4Eu(PS4)2",
"formula_anonymous": "AB2C4D8",
"energy": -157.30055355,
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"updated_at": "2021-11-28T01:36:14.103000Z",
"spacegroup": 72
},
{
"id": "mp-571343",
"created_at": "2022-09-04T14:43:38.982898Z",
"structure_string": "Cs1 Co2 Se2\n1.0\n-1.966162 1.966162 7.299770\n1.966162 -1.966162 7.299770\n1.966162 1.966162 -7.299770\nCs Co Se\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Cs\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.339056 0.339056 0.000000 Se\n0.660944 0.660944 0.000000 Se\n",
"nsites": 5,
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"elements": [
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"Co",
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],
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"density": 6.012253746235336,
"density_atomic": 0.0442957684068941,
"volume": 112.87759936955537,
"volume_molar": 13.595295841086994,
"formula_full": "Cs1 Co2 Se2",
"formula_reduced": "Cs(CoSe)2",
"formula_anonymous": "AB2C2",
"energy": -25.37680563,
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"updated_at": "2021-11-28T01:36:13.914000Z",
"spacegroup": 139
},
{
"id": "mp-22673",
"created_at": "2022-09-04T14:43:39.473404Z",
"structure_string": "Mn1 In1 Cu2\n1.0\n0.000000 3.090049 3.090049\n3.090049 0.000000 3.090049\n3.090049 3.090049 0.000000\nMn In Cu\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 In\n0.750000 0.750000 0.750000 Cu\n0.250000 0.250000 0.250000 Cu\n",
"nsites": 4,
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],
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"density": 8.35328302067344,
"density_atomic": 0.06778504628655736,
"volume": 59.010065185914776,
"volume_molar": 8.88417297015886,
"formula_full": "Mn1 In1 Cu2",
"formula_reduced": "MnInCu2",
"formula_anonymous": "ABC2",
"energy": -19.80493985,
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"updated_at": "2021-11-28T01:36:13.337000Z",
"spacegroup": 225
},
{
"id": "mp-558292",
"created_at": "2022-09-04T14:43:38.822429Z",
"structure_string": "Mn15 Pb3 S18 O72\n1.0\n7.430430 -12.869882 0.000000\n7.430430 12.869882 0.000000\n0.000000 0.000000 7.612162\nMn Pb S O\n15 3 18 72\ndirect\n0.348013 0.345265 0.034462 Mn\n0.651987 0.654735 0.965538 Mn\n0.678221 0.996793 0.453109 Mn\n0.002748 0.348013 0.965538 Mn\n0.003207 0.681428 0.453109 Mn\n0.997252 0.651987 0.034462 Mn\n0.318572 0.321779 0.453109 Mn\n0.000000 0.000000 0.000000 Mn\n0.345265 0.997252 0.965538 Mn\n0.654735 0.002748 0.034462 Mn\n0.333333 0.666667 0.498441 Mn\n0.666667 0.333333 0.501559 Mn\n0.996793 0.318572 0.546891 Mn\n0.681428 0.678221 0.546891 Mn\n0.321779 0.003207 0.546891 Mn\n0.333333 0.666667 0.001589 Pb\n0.666667 0.333333 0.998411 Pb\n0.000000 0.000000 0.500000 Pb\n0.226727 0.096985 0.243133 S\n0.773273 0.903015 0.756867 S\n0.234579 0.794193 0.256866 S\n0.765421 0.205807 0.743134 S\n0.205807 0.440386 0.256866 S\n0.462057 0.892365 0.739680 S\n0.107635 0.569692 0.739680 S\n0.903015 0.129742 0.243133 S\n0.569692 0.462057 0.260320 S\n0.129742 0.226727 0.756867 S\n0.430308 0.537943 0.739680 S\n0.440386 0.234579 0.743134 S\n0.537943 0.107635 0.260320 S\n0.559614 0.765421 0.256866 S\n0.870258 0.773273 0.243133 S\n0.794193 0.559614 0.743134 S\n0.096985 0.870258 0.756867 S\n0.892365 0.430308 0.260320 S\n0.786741 0.744153 0.114270 O\n0.590545 0.725906 0.407928 O\n0.454968 0.423385 0.256204 O\n0.833234 0.776281 0.424506 O\n0.135361 0.409455 0.407928 O\n0.957412 0.213259 0.114270 O\n0.958962 0.879205 0.203616 O\n0.879205 0.920243 0.796384 O\n0.620407 0.540000 0.398844 O\n0.845638 0.556817 0.909328 O\n0.725906 0.135361 0.592072 O\n0.880030 0.245990 0.762272 O\n0.080407 0.620407 0.601156 O\n0.556817 0.711179 0.090672 O\n0.540000 0.919593 0.601156 O\n0.634040 0.880030 0.237728 O\n0.494368 0.108085 0.083541 O\n0.585694 0.371919 0.293390 O\n0.613717 0.505632 0.083541 O\n0.409455 0.274094 0.592072 O\n0.042588 0.786741 0.885730 O\n0.154362 0.443183 0.090672 O\n0.919593 0.379593 0.398844 O\n0.505632 0.891915 0.916459 O\n0.365960 0.119970 0.762272 O\n0.423385 0.968417 0.743796 O\n0.211677 0.909223 0.760870 O\n0.213775 0.585694 0.706610 O\n0.166766 0.223719 0.575494 O\n0.749130 0.296221 0.712232 O\n0.288821 0.845638 0.090672 O\n0.703779 0.452909 0.712232 O\n0.371919 0.786225 0.706610 O\n0.754010 0.634040 0.762272 O\n0.250870 0.703779 0.287768 O\n0.379593 0.460000 0.601156 O\n0.274094 0.864639 0.407928 O\n0.711179 0.154362 0.909328 O\n0.414306 0.628081 0.706610 O\n0.460000 0.080407 0.398844 O\n0.891915 0.386283 0.083541 O\n0.909223 0.697546 0.239130 O\n0.120795 0.079757 0.203616 O\n0.943046 0.166766 0.424506 O\n0.119970 0.754010 0.237728 O\n0.108085 0.613717 0.916459 O\n0.744153 0.957412 0.885730 O\n0.386283 0.494368 0.916459 O\n0.697546 0.788323 0.760870 O\n0.788323 0.090777 0.239130 O\n0.245990 0.365960 0.237728 O\n0.628081 0.213775 0.293390 O\n0.786225 0.414306 0.293390 O\n0.576615 0.031583 0.256204 O\n0.296221 0.547091 0.287768 O\n0.223719 0.056954 0.424506 O\n0.255847 0.042588 0.114270 O\n0.547091 0.250870 0.712232 O\n0.545032 0.576615 0.743796 O\n0.079757 0.958962 0.796384 O\n0.302454 0.211677 0.239130 O\n0.031583 0.454968 0.743796 O\n0.452909 0.749130 0.287768 O\n0.041038 0.120795 0.796384 O\n0.920243 0.041038 0.203616 O\n0.213259 0.255847 0.885730 O\n0.968417 0.545032 0.256204 O\n0.443183 0.288821 0.909328 O\n0.864639 0.590545 0.592072 O\n0.090777 0.302454 0.760870 O\n0.056954 0.833234 0.575494 O\n0.776281 0.943046 0.575494 O\n",
"nsites": 108,
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"elements": [
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"O"
],
"chemical_system": "Mn-O-Pb-S",
"density": 3.621083951047844,
"density_atomic": 0.07418177578613838,
"volume": 1455.8831849935425,
"volume_molar": 8.118086546433549,
"formula_full": "Mn15 Pb3 S18 O72",
"formula_reduced": "Mn5Pb(SO4)6",
"formula_anonymous": "AB5C6D24",
"energy": -798.04350288,
"energy_per_atom": -7.389291693333333,
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"updated_at": "2021-11-28T01:36:13.178000Z",
"spacegroup": 147
},
{
"id": "mp-1202691",
"created_at": "2022-09-04T14:43:39.036178Z",
"structure_string": "Cu4 P16 Se12 I4\n1.0\n3.995835 -11.455544 0.000000\n3.995835 11.455544 0.000000\n0.000000 0.000000 11.018292\nCu P Se I\n4 16 12 4\ndirect\n0.700133 0.700133 0.000000 Cu\n0.200133 0.200133 0.500000 Cu\n0.299867 0.299867 0.000000 Cu\n0.799867 0.799867 0.500000 Cu\n0.218800 0.781200 0.973312 P\n0.781200 0.218800 0.026688 P\n0.281200 0.718800 0.473312 P\n0.718800 0.281200 0.526688 P\n0.114708 0.885292 0.208372 P\n0.885292 0.114708 0.791628 P\n0.385292 0.614708 0.708372 P\n0.614708 0.385292 0.291628 P\n0.939489 0.779874 0.043694 P\n0.779874 0.939489 0.956306 P\n0.279874 0.439489 0.543694 P\n0.439489 0.279874 0.456306 P\n0.060511 0.220126 0.956306 P\n0.220126 0.060511 0.043694 P\n0.720126 0.560511 0.456306 P\n0.560511 0.720126 0.543694 P\n0.939896 0.624177 0.931194 Se\n0.624177 0.939896 0.068806 Se\n0.124177 0.439896 0.431194 Se\n0.439896 0.124177 0.568806 Se\n0.060104 0.375823 0.068806 Se\n0.375823 0.060104 0.931194 Se\n0.875823 0.560104 0.568806 Se\n0.560104 0.875823 0.431194 Se\n0.212962 0.787038 0.180908 Se\n0.787038 0.212962 0.819092 Se\n0.287038 0.712962 0.680908 Se\n0.712962 0.287038 0.319092 Se\n0.467386 0.532614 0.178753 I\n0.532614 0.467386 0.821247 I\n0.032614 0.967386 0.678753 I\n0.967386 0.032614 0.321247 I\n",
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"density": 3.6297011197324145,
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"volume": 1008.7128134817897,
"volume_molar": 16.87391819223045,
"formula_full": "Cu4 P16 Se12 I4",
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"formula_anonymous": "ABC3D4",
"energy": -162.06230357,
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"spacegroup": 64
},
{
"id": "mp-1193266",
"created_at": "2022-09-04T14:43:39.087542Z",
"structure_string": "Al2 H16 C6 N2 Cl4\n1.0\n7.071960 0.063926 3.111951\n3.231096 7.471192 0.046021\n0.230884 -0.159782 8.843900\nAl H C N Cl\n2 16 6 2 4\ndirect\n0.556096 0.125729 0.906617 Al\n0.443904 0.874271 0.093383 Al\n0.411003 0.891812 0.768377 H\n0.588997 0.108188 0.231623 H\n0.670848 0.826728 0.604433 H\n0.329152 0.173272 0.395567 H\n0.602772 0.667426 0.728557 H\n0.397228 0.332574 0.271443 H\n0.901953 0.783711 0.903226 H\n0.098047 0.216289 0.096774 H\n0.872312 0.606245 0.815797 H\n0.127688 0.393755 0.184203 H\n0.180255 0.661417 0.610955 H\n0.819745 0.338583 0.389045 H\n0.001460 0.689345 0.528637 H\n0.998540 0.310655 0.471363 H\n0.010795 0.882223 0.614937 H\n0.989205 0.117777 0.385063 H\n0.576930 0.810166 0.732326 C\n0.423070 0.189834 0.267674 C\n0.862635 0.744421 0.807481 C\n0.137365 0.255579 0.192519 C\n0.020843 0.745216 0.630273 C\n0.979157 0.254784 0.369727 C\n0.636980 0.865852 0.856867 N\n0.363020 0.134148 0.143133 N\n0.398600 0.270463 0.769198 Cl\n0.601400 0.729537 0.230802 Cl\n0.800905 0.198123 0.890419 Cl\n0.199095 0.801877 0.109581 Cl\n",
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"elements": [
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"C",
"N",
"Cl"
],
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O\n0.772035 0.036980 0.827239 O\n0.272035 0.463020 0.172761 O\n0.227965 0.963020 0.172761 O\n0.727965 0.536980 0.827239 O\n0.662094 0.358916 0.606040 O\n0.162094 0.141084 0.393960 O\n0.337906 0.641084 0.393960 O\n0.837906 0.858916 0.606040 O\n0.652545 0.504513 0.440446 O\n0.152545 0.995487 0.559554 O\n0.347455 0.495487 0.559554 O\n0.847455 0.004513 0.440446 O\n0.414105 0.955792 0.428184 O\n0.914105 0.544208 0.571816 O\n0.585895 0.044208 0.571816 O\n0.085895 0.455792 0.428184 O\n0.396923 0.648570 0.747149 O\n0.896923 0.851430 0.252851 O\n0.603077 0.351430 0.252851 O\n0.103077 0.148570 0.747149 O\n0.411480 0.792263 0.581829 O\n0.911480 0.707737 0.418171 O\n0.588520 0.207737 0.418171 O\n0.088520 0.292263 0.581829 O\n0.133185 0.797581 0.073117 O\n0.633185 0.702419 0.926883 O\n0.866815 0.202419 0.926883 O\n0.366815 0.297581 0.073117 O\n",
"nsites": 252,
"nelements": 3,
"elements": [
"La",
"Mo",
"O"
],
"chemical_system": "La-Mo-O",
"density": 4.741511513388746,
"density_atomic": 0.0665106875443036,
"volume": 3788.8647569932223,
"volume_molar": 9.05439559016523,
"formula_full": "La24 Mo48 O180",
"formula_reduced": "La2Mo4O15",
"formula_anonymous": "A2B4C15",
"energy": -2159.7580705,
"energy_per_atom": -8.570468533730159,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1882.4020705,
"band_gap": 2.5836,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.358000Z",
"spacegroup": 14
}
]
}