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{
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"results": [
{
"id": "mp-1111879",
"created_at": "2022-09-04T14:42:27.473661Z",
"structure_string": "Cs2 Cu1 Sb1 Br6\n1.0\n0.000000 5.538944 5.538944\n5.538944 0.000000 5.538944\n5.538944 5.538944 0.000000\nCs Cu Sb Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Sb\n0.742702 0.257298 0.257298 Br\n0.257298 0.257298 0.742702 Br\n0.257298 0.742702 0.742702 Br\n0.257298 0.742702 0.257298 Br\n0.742702 0.257298 0.742702 Br\n0.742702 0.742702 0.257298 Br\n",
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"spacegroup": 225
},
{
"id": "mp-728513",
"created_at": "2022-09-04T14:41:59.772763Z",
"structure_string": "Sb32 S56 N16\n1.0\n10.405624 0.000000 0.000000\n0.000000 13.068603 0.000000\n0.000000 0.000000 25.994565\nSb S N\n32 56 16\ndirect\n0.023299 0.690753 0.262723 Sb\n0.976701 0.190753 0.237277 Sb\n0.476701 0.309247 0.762723 Sb\n0.523299 0.809247 0.737277 Sb\n0.976701 0.309247 0.737277 Sb\n0.023299 0.809247 0.762723 Sb\n0.523299 0.690753 0.237277 Sb\n0.476701 0.190753 0.262723 Sb\n0.152131 0.410415 0.172368 Sb\n0.847869 0.910415 0.327632 Sb\n0.347869 0.589585 0.672368 Sb\n0.652131 0.089585 0.827632 Sb\n0.847869 0.589585 0.827632 Sb\n0.152131 0.089585 0.672368 Sb\n0.652131 0.410415 0.327632 Sb\n0.347869 0.910415 0.172368 Sb\n0.280101 0.403536 0.329319 Sb\n0.719899 0.903536 0.170681 Sb\n0.219899 0.596464 0.829319 Sb\n0.780101 0.096464 0.670681 Sb\n0.719899 0.596464 0.670681 Sb\n0.280101 0.096464 0.829319 Sb\n0.780101 0.403536 0.170681 Sb\n0.219899 0.903536 0.329319 Sb\n0.034205 0.799206 0.129938 Sb\n0.965795 0.299206 0.370062 Sb\n0.465795 0.200794 0.629938 Sb\n0.534205 0.700794 0.870062 Sb\n0.965795 0.200794 0.870062 Sb\n0.034205 0.700794 0.629938 Sb\n0.534205 0.799206 0.370062 Sb\n0.465795 0.299206 0.129938 Sb\n0.466250 0.444592 0.385852 S\n0.533750 0.944592 0.114148 S\n0.033750 0.555408 0.885852 S\n0.966250 0.055408 0.614148 S\n0.533750 0.555408 0.614148 S\n0.466250 0.055408 0.885852 S\n0.966250 0.444592 0.114148 S\n0.033750 0.944592 0.385852 S\n0.970612 0.363800 0.278215 S\n0.029388 0.863800 0.221785 S\n0.529388 0.636200 0.778215 S\n0.470612 0.136200 0.721785 S\n0.029388 0.636200 0.721785 S\n0.970612 0.136200 0.778215 S\n0.470612 0.363800 0.221785 S\n0.529388 0.863800 0.278215 S\n0.149827 0.220500 0.175584 S\n0.850173 0.720500 0.324416 S\n0.350173 0.779500 0.675584 S\n0.649827 0.279500 0.824416 S\n0.850173 0.779500 0.824416 S\n0.149827 0.279500 0.675584 S\n0.649827 0.220500 0.324416 S\n0.350173 0.720500 0.175584 S\n0.139057 0.405726 0.405220 S\n0.860943 0.905726 0.094780 S\n0.360943 0.594274 0.905220 S\n0.639057 0.094274 0.594780 S\n0.860943 0.594274 0.594780 S\n0.139057 0.094274 0.905220 S\n0.639057 0.405726 0.094780 S\n0.360943 0.905726 0.405220 S\n0.296047 0.213677 0.324451 S\n0.703953 0.713677 0.175549 S\n0.203953 0.786323 0.824451 S\n0.796047 0.286323 0.675549 S\n0.703953 0.786323 0.675549 S\n0.296047 0.286323 0.824451 S\n0.796047 0.213677 0.175549 S\n0.203953 0.713677 0.324451 S\n0.017518 0.214590 0.518254 S\n0.982482 0.714590 0.981746 S\n0.482482 0.785410 0.018254 S\n0.517518 0.285410 0.481746 S\n0.982482 0.785410 0.481746 S\n0.017518 0.285410 0.018254 S\n0.517518 0.214590 0.981746 S\n0.482482 0.714590 0.518254 S\n0.799052 0.419625 0.402881 S\n0.200948 0.919625 0.097119 S\n0.700948 0.580375 0.902881 S\n0.299052 0.080375 0.597119 S\n0.200948 0.580375 0.597119 S\n0.799052 0.080375 0.902881 S\n0.299052 0.419625 0.097119 S\n0.700948 0.919625 0.402881 S\n0.976040 0.193940 0.046481 N\n0.023960 0.693940 0.453519 N\n0.523960 0.806060 0.546481 N\n0.476040 0.306060 0.953519 N\n0.023960 0.806060 0.953519 N\n0.976040 0.306060 0.546481 N\n0.476040 0.193940 0.453519 N\n0.523960 0.693940 0.046481 N\n0.058978 0.370083 0.984715 N\n0.941022 0.870083 0.515285 N\n0.441022 0.629917 0.484715 N\n0.558978 0.129917 0.015285 N\n0.941022 0.629917 0.015285 N\n0.058978 0.129917 0.484715 N\n0.558978 0.370083 0.515285 N\n0.441022 0.870083 0.984715 N\n",
"nsites": 104,
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"elements": [
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"S",
"N"
],
"chemical_system": "N-S-Sb",
"density": 2.7790883117749003,
"density_atomic": 0.029420733158530308,
"volume": 3534.9221054284308,
"volume_molar": 20.469037013966894,
"formula_full": "Sb32 S56 N16",
"formula_reduced": "Sb4S7N2",
"formula_anonymous": "A2B4C7",
"energy": -480.7693044,
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"updated_at": "2021-11-28T01:35:35.042000Z",
"spacegroup": 61
},
{
"id": "mp-571164",
"created_at": "2022-09-04T14:41:36.540778Z",
"structure_string": "Rb6 Ag2 Sn6 Se16\n1.0\n8.615379 0.000000 0.000000\n0.000000 8.615379 0.000000\n0.000000 0.000000 13.738039\nRb Ag Sn Se\n6 2 6 16\ndirect\n0.000000 0.000000 0.222178 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.777822 Rb\n0.500000 0.500000 0.222178 Rb\n0.500000 0.500000 0.777822 Rb\n0.000000 0.000000 0.500000 Rb\n0.500000 0.000000 0.500000 Ag\n0.000000 0.500000 0.500000 Ag\n0.000000 0.500000 0.741703 Sn\n0.500000 0.000000 0.258297 Sn\n0.500000 0.000000 0.741703 Sn\n0.500000 0.000000 0.000000 Sn\n0.000000 0.500000 0.258297 Sn\n0.000000 0.500000 0.000000 Sn\n0.828734 0.328734 0.360743 Se\n0.841169 0.658831 0.124400 Se\n0.158831 0.658831 0.875600 Se\n0.158831 0.341169 0.124400 Se\n0.658831 0.158831 0.124400 Se\n0.671266 0.171266 0.639257 Se\n0.328734 0.828734 0.639257 Se\n0.828734 0.671266 0.639257 Se\n0.171266 0.671266 0.360743 Se\n0.841169 0.341169 0.875600 Se\n0.341169 0.841169 0.124400 Se\n0.658831 0.841169 0.875600 Se\n0.328734 0.171266 0.360743 Se\n0.671266 0.828734 0.360743 Se\n0.341169 0.158831 0.875600 Se\n0.171266 0.328734 0.639257 Se\n",
"nsites": 30,
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"elements": [
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"Sn",
"Se"
],
"chemical_system": "Ag-Rb-Se-Sn",
"density": 4.403606217891068,
"density_atomic": 0.029420343237696257,
"volume": 1019.7025832642574,
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"formula_full": "Rb6 Ag2 Sn6 Se16",
"formula_reduced": "Rb3AgSn3Se8",
"formula_anonymous": "AB3C3D8",
"energy": -119.09708361,
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"updated_at": "2021-11-28T01:35:26.097000Z",
"spacegroup": 125
},
{
"id": "mp-1214945",
"created_at": "2022-09-04T14:42:17.588090Z",
"structure_string": "Ba4 In8 Sb16\n1.0\n4.587183 0.000000 0.000000\n0.000000 10.440829 0.000000\n0.000000 0.000000 19.871820\nBa In Sb\n4 8 16\ndirect\n0.250000 0.752498 0.544935 Ba\n0.750000 0.247502 0.455065 Ba\n0.750000 0.747502 0.044935 Ba\n0.250000 0.252498 0.955065 Ba\n0.250000 0.649510 0.864238 In\n0.750000 0.350490 0.135762 In\n0.750000 0.850490 0.364238 In\n0.250000 0.149510 0.635762 In\n0.250000 0.622804 0.229754 In\n0.750000 0.377196 0.770246 In\n0.750000 0.877196 0.729754 In\n0.250000 0.122804 0.270246 In\n0.250000 0.500743 0.098071 Sb\n0.750000 0.499257 0.901929 Sb\n0.750000 0.999257 0.598071 Sb\n0.250000 0.000743 0.401929 Sb\n0.250000 0.898043 0.929280 Sb\n0.750000 0.101957 0.070720 Sb\n0.750000 0.601957 0.429280 Sb\n0.250000 0.398043 0.570720 Sb\n0.250000 0.977856 0.142299 Sb\n0.750000 0.022144 0.857701 Sb\n0.750000 0.522144 0.642299 Sb\n0.250000 0.477856 0.357701 Sb\n0.250000 0.705725 0.724972 Sb\n0.750000 0.294275 0.275028 Sb\n0.750000 0.794275 0.224972 Sb\n0.250000 0.205725 0.775028 Sb\n",
"nsites": 28,
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"elements": [
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"In",
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],
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"density": 5.9600484664788205,
"density_atomic": 0.02941977436820812,
"volume": 951.7408138336244,
"volume_molar": 20.469704099796573,
"formula_full": "Ba4 In8 Sb16",
"formula_reduced": "Ba(InSb2)2",
"formula_anonymous": "AB2C4",
"energy": -108.75851327,
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"updated_at": "2021-11-28T01:35:31.287000Z",
"spacegroup": 62
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{
"id": "mp-1211375",
"created_at": "2022-09-04T14:48:22.063581Z",
"structure_string": "K4 Sr8 Br20\n1.0\n8.494246 0.000000 0.000000\n0.000000 9.423908 0.000000\n0.000000 0.021478 13.588645\nK Sr Br\n4 8 20\ndirect\n0.478141 0.504352 0.822429 K\n0.521859 0.495648 0.177571 K\n0.978141 0.495648 0.677571 K\n0.021859 0.504352 0.322429 K\n0.477257 0.000389 0.821605 Sr\n0.522743 0.999611 0.178395 Sr\n0.977257 0.999611 0.678395 Sr\n0.022743 0.000389 0.321605 Sr\n0.428169 0.750529 0.506206 Sr\n0.571831 0.249471 0.493794 Sr\n0.928169 0.249471 0.993794 Sr\n0.071831 0.750529 0.006206 Sr\n0.337529 0.463450 0.591236 Br\n0.662471 0.536550 0.408764 Br\n0.837529 0.536550 0.908764 Br\n0.162471 0.463450 0.091236 Br\n0.665504 0.782659 0.683341 Br\n0.334496 0.217341 0.316659 Br\n0.165504 0.217341 0.816659 Br\n0.834496 0.782659 0.183341 Br\n0.195531 0.772054 0.784509 Br\n0.804469 0.227946 0.215491 Br\n0.695531 0.227946 0.715491 Br\n0.304469 0.772054 0.284509 Br\n0.045193 0.780640 0.502806 Br\n0.954807 0.219360 0.497194 Br\n0.545193 0.219360 0.997194 Br\n0.454807 0.780640 0.002806 Br\n0.839221 0.959394 0.899414 Br\n0.160779 0.040606 0.100586 Br\n0.339221 0.040606 0.600586 Br\n0.660779 0.959394 0.399414 Br\n",
"nsites": 32,
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"elements": [
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],
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"density": 3.7483936727202045,
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"volume": 1087.757346220182,
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"formula_full": "K4 Sr8 Br20",
"formula_reduced": "KSr2Br5",
"formula_anonymous": "AB2C5",
"energy": -127.06879372,
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"updated_at": "2021-11-28T01:39:03.235000Z",
"spacegroup": 14
},
{
"id": "mp-1186522",
"created_at": "2022-09-04T14:39:36.377790Z",
"structure_string": "Pm3 Gd1\n1.0\n5.142193 0.000000 0.000000\n0.000000 5.142193 0.000000\n0.000000 0.000000 5.142193\nPm Gd\n3 1\ndirect\n0.500000 0.000000 0.500000 Pm\n0.000000 0.500000 0.500000 Pm\n0.500000 0.500000 0.000000 Pm\n0.000000 0.000000 0.000000 Gd\n",
"nsites": 4,
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"density": 7.232843170161964,
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"volume": 135.97063271756625,
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"formula_full": "Pm3 Gd1",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:39.367000Z",
"spacegroup": 221
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{
"id": "mp-1184386",
"created_at": "2022-09-04T14:44:43.956491Z",
"structure_string": "Eu6 H2\n1.0\n3.597736 -6.231461 0.000000\n3.597736 6.231461 0.000000\n0.000000 0.000000 6.064946\nEu H\n6 2\ndirect\n0.168345 0.336690 0.250000 Eu\n0.663310 0.831655 0.250000 Eu\n0.168345 0.831655 0.250000 Eu\n0.831655 0.663310 0.750000 Eu\n0.336690 0.168345 0.750000 Eu\n0.831655 0.168345 0.750000 Eu\n0.333333 0.666667 0.750000 H\n0.666667 0.333333 0.250000 H\n",
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"volume": 271.94188730358064,
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"formula_full": "Eu6 H2",
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"spacegroup": 194
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{
"id": "mp-1111821",
"created_at": "2022-09-04T14:47:27.632288Z",
"structure_string": "Cs2 Na1 Nd1 Cl6\n1.0\n0.000000 5.539266 5.539266\n5.539266 0.000000 5.539266\n5.539266 5.539266 0.000000\nCs Na Nd Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Nd\n0.753119 0.246881 0.246881 Cl\n0.246881 0.246881 0.753119 Cl\n0.246881 0.753119 0.753119 Cl\n0.246881 0.753119 0.246881 Cl\n0.753119 0.246881 0.753119 Cl\n0.753119 0.753119 0.246881 Cl\n",
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"volume": 339.9277801010585,
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"formula_full": "Cs2 Na1 Nd1 Cl6",
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"formula_anonymous": "ABC2D6",
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{
"id": "mp-1227413",
"created_at": "2022-09-04T14:45:05.133456Z",
"structure_string": "Bi4 Te2\n1.0\n-4.007907 4.007907 3.174321\n4.007907 -4.007907 3.174321\n4.007907 4.007907 -3.174321\nBi Te\n4 2\ndirect\n0.625000 0.452466 0.327466 Bi\n0.125000 0.297534 0.672534 Bi\n0.547534 0.875000 0.172534 Bi\n0.702466 0.375000 0.827466 Bi\n0.250000 0.750000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n",
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{
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{
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"formula_full": "Rb2 Na1 Ta1 Br6",
"formula_reduced": "Rb2NaTaBr6",
"formula_anonymous": "ABC2D6",
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{
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"formula_full": "Sr1 Cd1",
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]
}