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{
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"results": [
{
"id": "mp-1226989",
"created_at": "2022-09-04T14:39:38.271493Z",
"structure_string": "Cd3 Ga2 Te6\n1.0\n0.000000 0.000000 -6.289649\n6.215633 -6.495448 0.000000\n-3.115590 -6.505732 3.144825\nCd Ga Te\n3 2 6\ndirect\n0.006389 0.981463 0.017983 Cd\n0.699243 0.166667 0.333333 Cd\n0.321739 0.351870 0.648684 Cd\n0.987047 0.509460 0.995345 Ga\n0.325035 0.823873 0.671322 Ga\n0.281235 0.727933 0.014475 Te\n0.918624 0.880225 0.361058 Te\n0.569571 0.072749 0.669447 Te\n0.233458 0.260584 0.997220 Te\n0.890899 0.453109 0.305608 Te\n0.600093 0.605400 0.652192 Te\n",
"nsites": 11,
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"elements": [
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],
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"density": 5.405506256426168,
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"volume": 381.62064999266676,
"volume_molar": 20.8924842834412,
"formula_full": "Cd3 Ga2 Te6",
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"spacegroup": 5
},
{
"id": "mp-1025572",
"created_at": "2022-09-04T14:41:25.559097Z",
"structure_string": "W3 Se6\n1.0\n1.663041 -2.880472 0.000000\n1.663041 2.880472 0.000000\n0.000000 0.000000 32.590385\nW Se\n3 6\ndirect\n0.666667 0.333333 0.000000 W\n0.333333 0.666667 0.768902 W\n0.333333 0.666667 0.231098 W\n0.333333 0.666667 0.051562 Se\n0.666667 0.333333 0.820474 Se\n0.666667 0.333333 0.282658 Se\n0.333333 0.666667 0.948438 Se\n0.666667 0.333333 0.717342 Se\n0.666667 0.333333 0.179526 Se\n",
"nsites": 9,
"nelements": 2,
"elements": [
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"Se"
],
"chemical_system": "Se-W",
"density": 5.452623140323926,
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"volume": 312.23824760838056,
"volume_molar": 20.892696419482235,
"formula_full": "W3 Se6",
"formula_reduced": "WSe2",
"formula_anonymous": "AB2",
"energy": -67.69743471,
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"total_magnetization": 4.21e-05,
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"updated_at": "2021-11-28T01:35:19.863000Z",
"spacegroup": 187
},
{
"id": "mp-570796",
"created_at": "2022-09-04T14:45:31.408256Z",
"structure_string": "Sb8 Cl40\n1.0\n12.934872 0.000000 0.000000\n0.000000 10.138381 0.000000\n0.000000 4.414962 12.698695\nSb Cl\n8 40\ndirect\n0.872812 0.806064 0.704544 Sb\n0.130816 0.616086 0.189028 Sb\n0.372812 0.193936 0.795456 Sb\n0.630816 0.383914 0.310972 Sb\n0.869184 0.383914 0.810972 Sb\n0.627188 0.806064 0.204544 Sb\n0.369184 0.616086 0.689028 Sb\n0.127188 0.193936 0.295456 Sb\n0.009076 0.042960 0.256241 Cl\n0.526054 0.401472 0.163634 Cl\n0.473946 0.598528 0.836366 Cl\n0.475193 0.219196 0.932712 Cl\n0.517353 0.227096 0.427575 Cl\n0.247069 0.769061 0.228157 Cl\n0.734418 0.406163 0.448815 Cl\n0.239803 0.036049 0.411702 Cl\n0.522751 0.592576 0.329869 Cl\n0.022751 0.407424 0.170131 Cl\n0.026054 0.598528 0.336366 Cl\n0.524807 0.780804 0.067288 Cl\n0.752931 0.230939 0.771843 Cl\n0.252931 0.769061 0.728157 Cl\n0.975193 0.780804 0.567288 Cl\n0.260197 0.036049 0.911702 Cl\n0.747069 0.230939 0.271843 Cl\n0.768746 0.788456 0.852144 Cl\n0.236105 0.404399 0.313232 Cl\n0.990924 0.957040 0.743759 Cl\n0.024807 0.219196 0.432712 Cl\n0.268746 0.211544 0.647856 Cl\n0.739803 0.963951 0.088298 Cl\n0.509076 0.957040 0.243759 Cl\n0.736105 0.595601 0.186768 Cl\n0.982647 0.227096 0.927575 Cl\n0.973946 0.401472 0.663634 Cl\n0.234418 0.593837 0.051185 Cl\n0.760197 0.963951 0.588298 Cl\n0.263895 0.404399 0.813232 Cl\n0.477249 0.407424 0.670131 Cl\n0.482647 0.772904 0.572425 Cl\n0.763895 0.595601 0.686768 Cl\n0.977249 0.592576 0.829869 Cl\n0.765582 0.406163 0.948815 Cl\n0.490924 0.042960 0.756241 Cl\n0.231254 0.211544 0.147856 Cl\n0.731254 0.788456 0.352144 Cl\n0.017353 0.772904 0.072425 Cl\n0.265582 0.593837 0.551185 Cl\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Sb",
"Cl"
],
"chemical_system": "Cl-Sb",
"density": 2.3853754640532054,
"density_atomic": 0.028823811015686946,
"volume": 1665.2898526803651,
"volume_molar": 20.89293728966838,
"formula_full": "Sb8 Cl40",
"formula_reduced": "SbCl5",
"formula_anonymous": "AB5",
"energy": -162.4775576,
"energy_per_atom": -3.3849491166666668,
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"updated_at": "2021-11-28T01:37:02.402000Z",
"spacegroup": 14
},
{
"id": "mp-862871",
"created_at": "2022-09-04T14:39:41.611115Z",
"structure_string": "Pb2 Cl4\n1.0\n6.815231 0.000000 0.000000\n0.000000 6.815231 0.000000\n0.000000 0.000000 4.481713\nPb Cl\n2 4\ndirect\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.500000 Pb\n0.303152 0.303152 0.000000 Cl\n0.696848 0.696848 0.000000 Cl\n0.196848 0.803152 0.500000 Cl\n0.803152 0.196848 0.500000 Cl\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Pb",
"Cl"
],
"chemical_system": "Cl-Pb",
"density": 4.436947078051351,
"density_atomic": 0.028823455651366507,
"volume": 208.16379800440558,
"volume_molar": 20.893194878645627,
"formula_full": "Pb2 Cl4",
"formula_reduced": "PbCl2",
"formula_anonymous": "AB2",
"energy": -24.18509307,
"energy_per_atom": -4.030848845,
"energy_above_hull": null,
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"energy_uncorrected": -21.72909307,
"band_gap": 3.1026,
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"total_magnetization": 0.0002479,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.814000Z",
"spacegroup": 136
},
{
"id": "mp-863710",
"created_at": "2022-09-04T14:40:02.630151Z",
"structure_string": "K1 Ac1 Te2\n1.0\n0.000000 4.109331 4.109331\n4.109331 0.000000 4.109331\n4.109331 4.109331 0.000000\nK Ac Te\n1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Ac\n0.750000 0.750000 0.750000 Te\n0.250000 0.250000 0.250000 Te\n",
"nsites": 4,
"nelements": 3,
"elements": [
"K",
"Ac",
"Te"
],
"chemical_system": "Ac-K-Te",
"density": 6.2372339950822075,
"density_atomic": 0.02882150283967752,
"volume": 138.78526814685543,
"volume_molar": 20.894610504867693,
"formula_full": "K1 Ac1 Te2",
"formula_reduced": "KAcTe2",
"formula_anonymous": "ABC2",
"energy": -17.54962827,
"energy_per_atom": -4.3874070675,
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"band_gap": 0.8620999999999999,
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"updated_at": "2021-11-28T01:34:44.116000Z",
"spacegroup": 225
},
{
"id": "mp-772019",
"created_at": "2022-09-04T14:39:48.606755Z",
"structure_string": "Ba10 La4 Cl32\n1.0\n5.105347 -8.086390 0.000000\n5.105347 8.086390 0.000000\n0.000000 0.000000 19.332720\nBa La Cl\n10 4 32\ndirect\n0.000000 0.500000 0.133407 Ba\n0.000000 0.500000 0.633407 Ba\n0.500000 0.500000 0.223549 Ba\n0.500000 0.500000 0.776451 Ba\n0.000000 0.000000 0.276451 Ba\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.723549 Ba\n0.500000 0.000000 0.866593 Ba\n0.500000 0.000000 0.366593 Ba\n0.000000 0.500000 0.882083 La\n0.000000 0.500000 0.382083 La\n0.500000 0.000000 0.117917 La\n0.500000 0.000000 0.617917 La\n0.971606 0.301078 0.774294 Cl\n0.801078 0.471606 0.274294 Cl\n0.827644 0.518887 0.492583 Cl\n0.018887 0.327644 0.992583 Cl\n0.377724 0.274154 0.349486 Cl\n0.274154 0.377724 0.650514 Cl\n0.774154 0.877724 0.849486 Cl\n0.877724 0.774154 0.150514 Cl\n0.981113 0.672356 0.992583 Cl\n0.172356 0.481113 0.492583 Cl\n0.028394 0.698922 0.774294 Cl\n0.198922 0.528394 0.274294 Cl\n0.629142 0.325883 0.114963 Cl\n0.129142 0.825883 0.385037 Cl\n0.325883 0.629142 0.885037 Cl\n0.825883 0.129142 0.614963 Cl\n0.674117 0.370858 0.885037 Cl\n0.370858 0.674117 0.114963 Cl\n0.870858 0.174117 0.385037 Cl\n0.174117 0.870858 0.614963 Cl\n0.471606 0.801078 0.725706 Cl\n0.301078 0.971606 0.225706 Cl\n0.518887 0.827644 0.507417 Cl\n0.327644 0.018887 0.007417 Cl\n0.725846 0.622276 0.650514 Cl\n0.622276 0.725846 0.349486 Cl\n0.122276 0.225846 0.150514 Cl\n0.225846 0.122276 0.849486 Cl\n0.481113 0.172356 0.507417 Cl\n0.672356 0.981113 0.007417 Cl\n0.698922 0.028394 0.225706 Cl\n0.528394 0.198922 0.725706 Cl\n",
"nsites": 46,
"nelements": 3,
"elements": [
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"La",
"Cl"
],
"chemical_system": "Ba-Cl-La",
"density": 3.1867513750029794,
"density_atomic": 0.028817408727395022,
"volume": 1596.2573330290622,
"volume_molar": 20.897579018876545,
"formula_full": "Ba10 La4 Cl32",
"formula_reduced": "Ba5La2Cl16",
"formula_anonymous": "A2B5C16",
"energy": -229.70206088,
"energy_per_atom": -4.993523062608696,
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"updated_at": "2021-11-28T01:34:40.687000Z",
"spacegroup": 68
},
{
"id": "mp-685586",
"created_at": "2022-09-04T14:45:55.050364Z",
"structure_string": "Ag6 Bi28 Br42\n1.0\n15.002858 0.000000 0.000000\n0.000000 13.022649 0.000000\n0.000000 4.355615 13.499308\nAg Bi Br\n6 28 42\ndirect\n0.841068 0.540920 0.617724 Ag\n0.158932 0.540920 0.617724 Ag\n0.347631 0.449922 0.390307 Ag\n0.652369 0.449922 0.390307 Ag\n0.336894 0.134027 0.378023 Ag\n0.663106 0.134027 0.378023 Ag\n0.000000 0.899619 0.930715 Bi\n0.814737 0.880681 0.612870 Bi\n0.185263 0.880681 0.612870 Bi\n0.824805 0.754522 0.970495 Bi\n0.175195 0.754522 0.970495 Bi\n0.000000 0.639653 0.919744 Bi\n0.324146 0.779498 0.393155 Bi\n0.675854 0.779498 0.393155 Bi\n0.892908 0.843668 0.140327 Bi\n0.107092 0.843668 0.140327 Bi\n0.500000 0.740630 0.024848 Bi\n0.000000 0.651637 0.282902 Bi\n0.397954 0.457659 0.859492 Bi\n0.602046 0.457659 0.859492 Bi\n0.105256 0.555235 0.136620 Bi\n0.894744 0.555235 0.136620 Bi\n0.500000 0.345785 0.720431 Bi\n0.000000 0.264540 0.979148 Bi\n0.396834 0.145212 0.856612 Bi\n0.603166 0.145212 0.856612 Bi\n0.174544 0.226293 0.599446 Bi\n0.825456 0.226293 0.599446 Bi\n0.500000 0.361811 0.086714 Bi\n0.339287 0.245091 0.027417 Bi\n0.660713 0.245091 0.027417 Bi\n0.871325 0.189375 0.176112 Bi\n0.128675 0.189375 0.176112 Bi\n0.500000 0.088344 0.071756 Bi\n0.777610 0.997975 0.748496 Br\n0.222390 0.997975 0.748496 Br\n0.500000 0.015078 0.748359 Br\n0.360562 0.908413 0.535532 Br\n0.639438 0.908413 0.535532 Br\n0.000000 0.851476 0.694433 Br\n0.500000 0.658351 0.749370 Br\n0.500000 0.819990 0.302169 Br\n0.858911 0.764248 0.465054 Br\n0.141089 0.764248 0.465054 Br\n0.361603 0.895634 0.019916 Br\n0.638397 0.895634 0.019916 Br\n0.777658 0.682687 0.752337 Br\n0.222342 0.682687 0.752337 Br\n0.277555 0.665426 0.261730 Br\n0.722445 0.665426 0.261730 Br\n0.000000 0.530865 0.705745 Br\n0.346630 0.574721 0.535882 Br\n0.653370 0.574721 0.535882 Br\n0.862686 0.429694 0.968520 Br\n0.137314 0.429694 0.968520 Br\n0.357882 0.588250 0.025298 Br\n0.642118 0.588250 0.025298 Br\n0.858293 0.424222 0.461932 Br\n0.141707 0.424222 0.461932 Br\n0.500000 0.472129 0.288101 Br\n0.781194 0.327238 0.742116 Br\n0.218806 0.327238 0.742116 Br\n0.748865 0.326058 0.243385 Br\n0.251135 0.326058 0.243385 Br\n0.863413 0.093619 0.990129 Br\n0.136587 0.093619 0.990129 Br\n0.353463 0.241548 0.528158 Br\n0.646537 0.241548 0.528158 Br\n0.000000 0.178000 0.697779 Br\n0.000000 0.295351 0.266871 Br\n0.500000 0.156791 0.286902 Br\n0.855367 0.090992 0.464507 Br\n0.144633 0.090992 0.464507 Br\n0.000000 0.014343 0.255202 Br\n0.270065 0.990864 0.254964 Br\n0.729935 0.990864 0.254964 Br\n",
"nsites": 76,
"nelements": 3,
"elements": [
"Ag",
"Bi",
"Br"
],
"chemical_system": "Ag-Bi-Br",
"density": 6.204467438859882,
"density_atomic": 0.028815671999999515,
"volume": 2637.453674514385,
"volume_molar": 20.89883852092744,
"formula_full": "Ag6 Bi28 Br42",
"formula_reduced": "Ag3(Bi2Br3)7",
"formula_anonymous": "A3B14C21",
"energy": -251.87883291,
"energy_per_atom": -3.314195169868421,
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"band_gap": 0.0,
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"total_magnetization": 5.92e-05,
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"updated_at": "2021-11-28T01:37:16.135000Z",
"spacegroup": 6
},
{
"id": "mp-571228",
"created_at": "2022-09-04T14:47:04.302407Z",
"structure_string": "Rb10 Sn2 P6 Se30\n1.0\n7.493304 0.000000 0.000000\n-3.607514 -11.468195 0.000000\n-3.424668 0.032251 -19.384988\nRb Sn P Se\n10 2 6 30\ndirect\n0.585971 0.648464 0.753708 Rb\n0.299516 0.135087 0.961374 Rb\n0.700484 0.864913 0.038626 Rb\n0.328831 0.143604 0.544977 Rb\n0.671169 0.856396 0.455023 Rb\n0.056539 0.596511 0.117145 Rb\n0.414029 0.351536 0.246292 Rb\n0.000216 0.385857 0.627620 Rb\n0.999784 0.614143 0.372380 Rb\n0.943461 0.403489 0.882855 Rb\n0.830059 0.098873 0.257922 Sn\n0.169941 0.901127 0.742078 Sn\n0.412834 0.260125 0.748893 P\n0.231681 0.775531 0.563201 P\n0.768319 0.224469 0.436799 P\n0.973887 0.229790 0.072768 P\n0.026113 0.770210 0.927232 P\n0.587166 0.739875 0.251107 P\n0.951361 0.682762 0.604543 Se\n0.142071 0.163310 0.359794 Se\n0.048639 0.317238 0.395457 Se\n0.588801 0.099744 0.352695 Se\n0.821210 0.131801 0.532332 Se\n0.125200 0.665341 0.770582 Se\n0.590430 0.643316 0.160874 Se\n0.411199 0.900256 0.647305 Se\n0.132342 0.127213 0.711385 Se\n0.867658 0.872787 0.288615 Se\n0.951258 0.895910 0.846800 Se\n0.048742 0.104090 0.153200 Se\n0.874800 0.334659 0.229418 Se\n0.809753 0.146953 0.975439 Se\n0.479554 0.624737 0.334590 Se\n0.673562 0.376505 0.447070 Se\n0.774134 0.627363 0.940289 Se\n0.624351 0.151159 0.763976 Se\n0.508320 0.005422 0.165480 Se\n0.190247 0.853047 0.024561 Se\n0.743816 0.291108 0.111189 Se\n0.178790 0.868199 0.467668 Se\n0.225866 0.372637 0.059711 Se\n0.326438 0.623495 0.552930 Se\n0.256184 0.708892 0.888811 Se\n0.409570 0.356684 0.839126 Se\n0.520446 0.375263 0.665410 Se\n0.491680 0.994578 0.834520 Se\n0.857929 0.836690 0.640206 Se\n0.375649 0.848841 0.236024 Se\n",
"nsites": 48,
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"elements": [
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"Sn",
"P",
"Se"
],
"chemical_system": "P-Rb-Se-Sn",
"density": 3.635130519453603,
"density_atomic": 0.02881424734594365,
"volume": 1665.8425751577802,
"volume_molar": 20.899871815835485,
"formula_full": "Rb10 Sn2 P6 Se30",
"formula_reduced": "Rb5Sn(PSe5)3",
"formula_anonymous": "AB3C5D15",
"energy": -197.25659274,
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"updated_at": "2021-11-28T01:37:55.537000Z",
"spacegroup": 2
},
{
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}