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{
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"results": [
{
"id": "mp-581922",
"created_at": "2022-09-04T14:43:48.568019Z",
"structure_string": "Cs4 Mo12 Br12 Cl16\n1.0\n5.156343 -8.931047 0.000000\n5.156343 8.931047 0.000000\n0.000000 0.000000 15.810325\nCs Mo Br Cl\n4 12 12 16\ndirect\n0.000000 0.000000 0.517905 Cs\n0.000000 0.000000 0.017905 Cs\n0.333333 0.666667 0.243935 Cs\n0.666667 0.333333 0.743935 Cs\n0.516376 0.327556 0.317425 Mo\n0.672444 0.188820 0.317425 Mo\n0.340736 0.817580 0.681877 Mo\n0.476844 0.659264 0.681877 Mo\n0.327556 0.516376 0.817425 Mo\n0.483624 0.811180 0.817425 Mo\n0.188820 0.672444 0.817425 Mo\n0.811180 0.483624 0.317425 Mo\n0.523156 0.182420 0.181877 Mo\n0.817580 0.340736 0.181877 Mo\n0.182420 0.523156 0.681877 Mo\n0.659264 0.476844 0.181877 Mo\n0.360155 0.039630 0.592637 Br\n0.974930 0.670944 0.906065 Br\n0.670944 0.974930 0.406065 Br\n0.696015 0.025070 0.906065 Br\n0.639845 0.679475 0.092637 Br\n0.329056 0.303985 0.906065 Br\n0.303985 0.329056 0.406065 Br\n0.025070 0.696015 0.406065 Br\n0.039630 0.360155 0.092637 Br\n0.320525 0.960370 0.092637 Br\n0.679475 0.639845 0.592637 Br\n0.960370 0.320525 0.592637 Br\n0.333333 0.666667 0.557137 Cl\n0.656673 0.607034 0.315206 Cl\n0.380482 0.318388 0.184017 Cl\n0.619518 0.937906 0.684017 Cl\n0.937906 0.619518 0.184017 Cl\n0.318388 0.380482 0.684017 Cl\n0.049639 0.392966 0.815206 Cl\n0.343327 0.950361 0.815206 Cl\n0.392966 0.049639 0.315206 Cl\n0.666667 0.333333 0.441742 Cl\n0.062094 0.681612 0.684017 Cl\n0.607034 0.656673 0.815206 Cl\n0.681612 0.062094 0.184017 Cl\n0.333333 0.666667 0.941742 Cl\n0.950361 0.343327 0.315206 Cl\n0.666667 0.333333 0.057137 Cl\n",
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{
"id": "mp-1190590",
"created_at": "2022-09-04T14:43:48.944546Z",
"structure_string": "N4 Cl4 O16\n1.0\n5.737071 0.000000 0.000000\n0.000000 7.473922 0.000000\n0.000000 0.000000 9.040956\nN Cl O\n4 4 16\ndirect\n0.750000 0.824553 0.680244 N\n0.750000 0.675447 0.180244 N\n0.250000 0.175447 0.319756 N\n0.250000 0.324553 0.819756 N\n0.250000 0.807311 0.931203 Cl\n0.250000 0.692689 0.431203 Cl\n0.750000 0.192689 0.068797 Cl\n0.750000 0.307311 0.568797 Cl\n0.460087 0.696174 0.919175 O\n0.039913 0.803826 0.419175 O\n0.960087 0.303826 0.080825 O\n0.539913 0.196174 0.580825 O\n0.539913 0.303826 0.080825 O\n0.960087 0.196174 0.580825 O\n0.039913 0.696174 0.919175 O\n0.460087 0.803826 0.419175 O\n0.250000 0.897048 0.073558 O\n0.250000 0.602952 0.573558 O\n0.750000 0.102952 0.926442 O\n0.750000 0.397048 0.426442 O\n0.250000 0.936485 0.810925 O\n0.250000 0.563515 0.310925 O\n0.750000 0.063515 0.189075 O\n0.750000 0.436485 0.689075 O\n",
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"elements": [
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"volume": 387.6619190792878,
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"formula_full": "N4 Cl4 O16",
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},
{
"id": "mp-1215654",
"created_at": "2022-09-04T14:43:48.956736Z",
"structure_string": "Zr2 Si7 Ni3\n1.0\n3.911627 0.000000 0.000000\n0.000000 3.911627 0.000000\n1.955814 1.955814 11.637395\nZr Si Ni\n2 7 3\ndirect\n0.141875 0.141875 0.716251 Zr\n0.849795 0.849795 0.300410 Zr\n0.548135 0.048135 0.903729 Si\n0.048135 0.548135 0.903729 Si\n0.446226 0.946226 0.107548 Si\n0.946226 0.446226 0.107548 Si\n0.605871 0.605871 0.788258 Si\n0.304251 0.304251 0.391497 Si\n0.704791 0.704791 0.590418 Si\n0.751761 0.251761 0.496477 Ni\n0.251761 0.751761 0.496477 Ni\n0.401171 0.401171 0.197657 Ni\n",
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"formula_full": "Zr2 Si7 Ni3",
"formula_reduced": "Zr2Si7Ni3",
"formula_anonymous": "A2B3C7",
"energy": -76.88944955,
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{
"id": "mp-1207859",
"created_at": "2022-09-04T14:43:48.165395Z",
"structure_string": "Y6 Al60 Re12\n1.0\n4.658262 -5.173953 0.000000\n4.658262 5.173953 0.000000\n0.000000 0.000000 26.999435\nY Al Re\n6 60 12\ndirect\n0.875913 0.124087 0.584749 Y\n0.124087 0.875913 0.415251 Y\n0.124087 0.875913 0.084749 Y\n0.875913 0.124087 0.915251 Y\n0.618675 0.381325 0.750000 Y\n0.381325 0.618675 0.250000 Y\n0.595464 0.404536 0.633125 Al\n0.404536 0.595464 0.366875 Al\n0.404536 0.595464 0.133125 Al\n0.595464 0.404536 0.866875 Al\n0.179882 0.403023 0.750000 Al\n0.820118 0.596977 0.250000 Al\n0.596977 0.820118 0.750000 Al\n0.403023 0.179882 0.250000 Al\n0.875009 0.124991 0.145868 Al\n0.124991 0.875009 0.854132 Al\n0.124991 0.875009 0.645868 Al\n0.875009 0.124991 0.354132 Al\n0.369935 0.630065 0.677461 Al\n0.630065 0.369935 0.322539 Al\n0.630065 0.369935 0.177461 Al\n0.369935 0.630065 0.822539 Al\n0.228054 0.471527 0.580685 Al\n0.771946 0.528473 0.419315 Al\n0.771946 0.528473 0.080685 Al\n0.528473 0.771946 0.919315 Al\n0.228054 0.471527 0.919315 Al\n0.471527 0.228054 0.080685 Al\n0.471527 0.228054 0.419315 Al\n0.528473 0.771946 0.580685 Al\n0.961700 0.739824 0.750000 Al\n0.038300 0.260176 0.250000 Al\n0.260176 0.038300 0.750000 Al\n0.739824 0.961700 0.250000 Al\n0.622334 0.377666 0.521945 Al\n0.377666 0.622334 0.478055 Al\n0.377666 0.622334 0.021945 Al\n0.622334 0.377666 0.978055 Al\n0.969508 0.475127 0.671086 Al\n0.030492 0.524873 0.328914 Al\n0.030492 0.524873 0.171086 Al\n0.524873 0.030492 0.828914 Al\n0.969508 0.475127 0.828914 Al\n0.475127 0.969508 0.171086 Al\n0.475127 0.969508 0.328914 Al\n0.524873 0.030492 0.671086 Al\n0.907557 0.092443 0.699951 Al\n0.092443 0.907557 0.300049 Al\n0.092443 0.907557 0.199951 Al\n0.907557 0.092443 0.800049 Al\n0.876323 0.620775 0.583037 Al\n0.123677 0.379225 0.416963 Al\n0.123677 0.379225 0.083037 Al\n0.379225 0.123677 0.916963 Al\n0.876323 0.620775 0.916963 Al\n0.620775 0.876323 0.083037 Al\n0.620775 0.876323 0.416963 Al\n0.379225 0.123677 0.583037 Al\n0.207172 0.207172 0.500000 Al\n0.792828 0.792828 0.500000 Al\n0.792828 0.792828 0.000000 Al\n0.207172 0.207172 0.000000 Al\n0.834551 0.165449 0.034157 Al\n0.165449 0.834551 0.965843 Al\n0.165449 0.834551 0.534157 Al\n0.834551 0.165449 0.465843 Al\n0.249411 0.255046 0.663206 Re\n0.750589 0.744954 0.336794 Re\n0.750589 0.744954 0.163206 Re\n0.744954 0.750589 0.836794 Re\n0.249411 0.255046 0.836794 Re\n0.255046 0.249411 0.163206 Re\n0.255046 0.249411 0.336794 Re\n0.744954 0.750589 0.663206 Re\n0.000000 0.500000 0.500000 Re\n0.000000 0.500000 0.000000 Re\n0.500000 0.000000 0.000000 Re\n0.500000 0.000000 0.500000 Re\n",
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],
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"formula_full": "Y6 Al60 Re12",
"formula_reduced": "Y(Al5Re)2",
"formula_anonymous": "AB2C10",
"energy": -440.62068302,
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{
"id": "mp-1211430",
"created_at": "2022-09-04T14:43:48.225364Z",
"structure_string": "La6 Mg23 Si1\n1.0\n0.000000 7.324525 7.324525\n7.324525 0.000000 7.324525\n7.324525 7.324525 0.000000\nLa Mg Si\n6 23 1\ndirect\n0.707440 0.292560 0.292560 La\n0.292560 0.707440 0.707440 La\n0.292560 0.707440 0.292560 La\n0.707440 0.292560 0.707440 La\n0.292560 0.292560 0.707440 La\n0.707440 0.707440 0.292560 La\n0.122768 0.122768 0.122768 Mg\n0.877232 0.877232 0.877232 Mg\n0.122768 0.122768 0.631697 Mg\n0.122768 0.631697 0.122768 Mg\n0.877232 0.877232 0.368303 Mg\n0.877232 0.368303 0.877232 Mg\n0.631697 0.122768 0.122768 Mg\n0.368303 0.877232 0.877232 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.332877 0.332877 0.332877 Mg\n0.667123 0.667123 0.667123 Mg\n0.332877 0.332877 0.001369 Mg\n0.332877 0.001369 0.332877 Mg\n0.667123 0.667123 0.998631 Mg\n0.667123 0.998631 0.667123 Mg\n0.001369 0.332877 0.332877 Mg\n0.998631 0.667123 0.667123 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Si\n",
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{
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"structure_string": "In1 Cu1 Te2\n1.0\n-3.138272 -3.138272 0.000000\n0.000000 3.138272 -3.138272\n3.165210 -3.165210 -6.303482\nIn Cu Te\n1 1 2\ndirect\n0.491364 0.982729 0.525907 In\n0.007439 0.014878 0.977683 Cu\n0.886359 0.772718 0.340922 Te\n0.364837 0.729675 0.905488 Te\n",
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{
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"structure_string": "Sr6 Sm2 Rh2 O12\n1.0\n4.800356 -4.958389 0.000000\n4.800356 4.958389 0.000000\n-0.321269 0.000000 6.893898\nSr Sm Rh O\n6 2 2 12\ndirect\n0.380884 0.119116 0.750000 Sr\n0.119116 0.750000 0.380884 Sr\n0.750000 0.380884 0.119116 Sr\n0.619116 0.880884 0.250000 Sr\n0.250000 0.619116 0.880884 Sr\n0.880884 0.250000 0.619116 Sr\n0.250000 0.250000 0.250000 Sm\n0.750000 0.750000 0.750000 Sm\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500000 0.500000 Rh\n0.086372 0.291622 0.951763 O\n0.951763 0.086372 0.291622 O\n0.291622 0.951763 0.086372 O\n0.413628 0.548237 0.208378 O\n0.208378 0.413628 0.548237 O\n0.548237 0.208378 0.413628 O\n0.913628 0.708378 0.048237 O\n0.048237 0.913628 0.708378 O\n0.708378 0.048237 0.913628 O\n0.586372 0.451763 0.791622 O\n0.451763 0.791622 0.586372 O\n0.791622 0.586372 0.451763 O\n",
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{
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"structure_string": "Yb1 Mg1 Cd2\n1.0\n0.000000 3.634656 3.634656\n3.634656 0.000000 3.634656\n3.634656 3.634656 0.000000\nYb Mg Cd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 Cd\n0.750000 0.750000 0.750000 Cd\n",
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{
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"structure_string": "K1 Ca1 Gd1 Se1 O6\n1.0\n0.000000 -4.059610 -4.059610\n4.059610 0.000000 -4.059610\n4.059610 -4.059610 0.000000\nK Ca Gd Se O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Ca\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Se\n0.724728 0.275272 0.275272 O\n0.275272 0.724728 0.724728 O\n0.724728 0.275272 0.724728 O\n0.275272 0.724728 0.275272 O\n0.724728 0.724728 0.275272 O\n0.275272 0.275272 0.724728 O\n",
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"formula_full": "K1 Ca1 Gd1 Se1 O6",
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{
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"created_at": "2022-09-04T14:43:48.639597Z",
"structure_string": "La2 Pb12 Cl2 O14\n1.0\n4.102663 9.540881 0.000000\n-4.102663 9.540881 0.000000\n0.000000 4.674825 8.629837\nLa Pb Cl O\n2 12 2 14\ndirect\n0.500000 0.000000 0.000000 La\n0.000000 0.500000 0.000000 La\n0.200947 0.200947 0.729874 Pb\n0.633982 0.100237 0.559428 Pb\n0.054498 0.054498 0.173913 Pb\n0.437949 0.437949 0.762132 Pb\n0.899763 0.366018 0.440572 Pb\n0.345528 0.345528 0.204574 Pb\n0.654472 0.654472 0.795426 Pb\n0.562051 0.562051 0.237868 Pb\n0.799053 0.799053 0.270126 Pb\n0.100237 0.633982 0.559428 Pb\n0.366018 0.899763 0.440572 Pb\n0.945502 0.945502 0.826087 Pb\n0.733655 0.266345 0.000000 Cl\n0.266345 0.733655 0.000000 Cl\n0.040969 0.477155 0.259088 O\n0.330243 0.330243 0.989433 O\n0.653851 0.653851 0.377682 O\n0.114048 0.669455 0.757678 O\n0.669455 0.114048 0.757678 O\n0.885952 0.330545 0.242322 O\n0.669757 0.669757 0.010567 O\n0.330545 0.885952 0.242322 O\n0.477155 0.040969 0.259088 O\n0.819542 0.819542 0.028394 O\n0.522845 0.959031 0.740912 O\n0.346149 0.346149 0.622318 O\n0.180458 0.180458 0.971606 O\n0.959031 0.522845 0.740912 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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"Cl",
"O"
],
"chemical_system": "Cl-La-O-Pb",
"density": 7.518947831352811,
"density_atomic": 0.04440525234500301,
"volume": 675.5957553605919,
"volume_molar": 13.561775785466695,
"formula_full": "La2 Pb12 Cl2 O14",
"formula_reduced": "LaPb6ClO7",
"formula_anonymous": "ABC6D7",
"energy": -184.52362386,
"energy_per_atom": -6.150787461999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.67762386,
"band_gap": 2.1393000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0111725,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:21.949000Z",
"spacegroup": 12
},
{
"id": "mp-1207065",
"created_at": "2022-09-04T14:43:48.687611Z",
"structure_string": "Ba2 Tb1 Ta1 O6\n1.0\n0.000000 4.280012 4.280012\n4.280012 0.000000 4.280012\n4.280012 4.280012 0.000000\nBa Tb Ta O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Ta\n0.764823 0.235177 0.235177 O\n0.235177 0.764823 0.764823 O\n0.235177 0.764823 0.235177 O\n0.764823 0.235177 0.764823 O\n0.235177 0.235177 0.764823 O\n0.764823 0.764823 0.235177 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Tb",
"Ta",
"O"
],
"chemical_system": "Ba-O-Ta-Tb",
"density": 7.524240484710556,
"density_atomic": 0.06377273522440974,
"volume": 156.80682292849792,
"volume_molar": 9.4431275980381,
"formula_full": "Ba2 Tb1 Ta1 O6",
"formula_reduced": "Ba2TbTaO6",
"formula_anonymous": "ABC2D6",
"energy": -85.72202443,
"energy_per_atom": -8.572202443,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.60002442999999,
"band_gap": 3.371,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.964000Z",
"spacegroup": 225
},
{
"id": "mp-1184256",
"created_at": "2022-09-04T14:43:48.823615Z",
"structure_string": "Fe3 Se1\n1.0\n3.589608 0.000000 0.000000\n0.000000 3.589608 0.000000\n0.000000 0.000000 3.589608\nFe Se\n3 1\ndirect\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Se\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Fe",
"Se"
],
"chemical_system": "Fe-Se",
"density": 8.84944712092075,
"density_atomic": 0.08648064460338473,
"volume": 46.25312424930105,
"volume_molar": 6.963570620476506,
"formula_full": "Fe3 Se1",
"formula_reduced": "Fe3Se",
"formula_anonymous": "AB3",
"energy": -28.17009256,
"energy_per_atom": -7.04252314,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.69809256,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.8106495,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.005000Z",
"spacegroup": 221
}
]
}