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{
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"results": [
{
"id": "mp-8885",
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"structure_string": "Ba4 Cd4 S8\n1.0\n4.225942 0.000000 0.000000\n0.000000 7.462608 0.000000\n0.000000 0.000000 14.263827\nBa Cd S\n4 4 8\ndirect\n0.750000 0.154700 0.640370 Ba\n0.250000 0.845300 0.359630 Ba\n0.750000 0.654700 0.859630 Ba\n0.250000 0.345300 0.140370 Ba\n0.750000 0.326658 0.381279 Cd\n0.750000 0.826658 0.118721 Cd\n0.250000 0.673342 0.618721 Cd\n0.250000 0.173342 0.881279 Cd\n0.750000 0.263899 0.969937 S\n0.250000 0.736101 0.030063 S\n0.750000 0.763899 0.530063 S\n0.250000 0.236101 0.469937 S\n0.250000 0.422855 0.737776 S\n0.750000 0.077145 0.237776 S\n0.250000 0.922855 0.762224 S\n0.750000 0.577145 0.262224 S\n",
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{
"id": "mp-540736",
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"structure_string": "Ba4 Cd4 P16 O48\n1.0\n9.411925 0.000000 0.000000\n0.000000 7.350861 0.000000\n0.000000 7.167689 15.187662\nBa Cd P O\n4 4 16 48\ndirect\n0.892250 0.647802 0.367117 Ba\n0.392250 0.352198 0.132883 Ba\n0.107750 0.352198 0.632883 Ba\n0.607750 0.647802 0.867117 Ba\n0.229215 0.845935 0.157439 Cd\n0.729215 0.154065 0.342561 Cd\n0.770785 0.154065 0.842561 Cd\n0.270785 0.845935 0.657439 Cd\n0.832609 0.811781 0.558210 P\n0.332609 0.188219 0.941790 P\n0.167391 0.188219 0.441790 P\n0.667391 0.811781 0.058210 P\n0.750132 0.220253 0.040803 P\n0.250132 0.779747 0.459197 P\n0.249868 0.779747 0.959197 P\n0.749868 0.220253 0.540803 P\n0.520582 0.190145 0.673577 P\n0.020582 0.809855 0.826423 P\n0.479418 0.809855 0.326423 P\n0.979418 0.190145 0.173577 P\n0.600207 0.580770 0.677424 P\n0.100207 0.419230 0.822576 P\n0.399793 0.419230 0.322576 P\n0.899793 0.580770 0.177424 P\n0.680050 0.697885 0.584789 O\n0.180050 0.302115 0.915211 O\n0.319950 0.302115 0.415211 O\n0.819950 0.697885 0.084789 O\n0.809817 0.994025 0.587183 O\n0.309817 0.005975 0.912817 O\n0.190183 0.005975 0.412817 O\n0.690183 0.994025 0.087183 O\n0.904514 0.199516 0.085697 O\n0.404514 0.800484 0.414303 O\n0.095486 0.800484 0.914303 O\n0.595486 0.199516 0.585697 O\n0.509191 0.423814 0.655307 O\n0.009191 0.576186 0.844693 O\n0.490809 0.576186 0.344693 O\n0.990809 0.423814 0.155307 O\n0.839833 0.890165 0.459073 O\n0.339833 0.109835 0.040927 O\n0.160167 0.109835 0.540927 O\n0.660167 0.890165 0.959073 O\n0.951782 0.686240 0.611619 O\n0.451782 0.313760 0.888381 O\n0.048218 0.313760 0.388381 O\n0.548218 0.686240 0.111619 O\n0.777566 0.286685 0.944002 O\n0.277566 0.713315 0.555998 O\n0.222434 0.713315 0.055998 O\n0.722434 0.286685 0.444002 O\n0.846763 0.353156 0.563476 O\n0.346763 0.646844 0.936524 O\n0.153237 0.646844 0.436524 O\n0.653237 0.353156 0.063476 O\n0.369521 0.126768 0.670361 O\n0.869521 0.873232 0.829639 O\n0.630479 0.873232 0.329639 O\n0.130479 0.126768 0.170361 O\n0.891451 0.073473 0.254236 O\n0.391451 0.926527 0.245764 O\n0.108549 0.926527 0.745764 O\n0.608549 0.073473 0.754236 O\n0.704708 0.477892 0.751097 O\n0.204708 0.522108 0.748903 O\n0.295292 0.522108 0.248903 O\n0.795292 0.477892 0.251097 O\n0.501093 0.723171 0.693320 O\n0.001093 0.276829 0.806680 O\n0.498907 0.276829 0.306680 O\n0.998907 0.723171 0.193320 O\n",
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"elements": [
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"volume": 1050.7698229315338,
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"formula_full": "Ba4 Cd4 P16 O48",
"formula_reduced": "BaCd(PO3)4",
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"energy": -531.3111621400001,
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"spacegroup": 14
},
{
"id": "mp-1079603",
"created_at": "2022-09-04T14:42:48.009101Z",
"structure_string": "Ba2 Cd2 P2 F2\n1.0\n4.396720 0.000000 0.000000\n0.000000 4.396720 0.000000\n0.000000 0.000000 9.592935\nBa Cd P F\n2 2 2 2\ndirect\n0.000000 0.500000 0.840298 Ba\n0.500000 0.000000 0.159702 Ba\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.500000 Cd\n0.000000 0.500000 0.329758 P\n0.500000 0.000000 0.670242 P\n0.500000 0.500000 0.000000 F\n0.000000 0.000000 0.000000 F\n",
"nsites": 8,
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"density": 5.36749250270675,
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"volume": 185.44243432879193,
"volume_molar": 13.959505530063014,
"formula_full": "Ba2 Cd2 P2 F2",
"formula_reduced": "BaCdPF",
"formula_anonymous": "ABCD",
"energy": -35.6599771,
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"band_gap": 1.1489000000000005,
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"updated_at": "2021-11-28T01:35:51.075000Z",
"spacegroup": 129
},
{
"id": "mp-1228125",
"created_at": "2022-09-04T14:39:35.098374Z",
"structure_string": "Ba2 Cd2 Pb2\n1.0\n2.715811 6.175741 0.000000\n-2.715811 6.175741 0.000000\n0.000000 5.964459 6.196330\nBa Cd Pb\n2 2 2\ndirect\n0.541298 0.541298 0.207612 Ba\n0.458702 0.458702 0.792388 Ba\n0.158055 0.158055 0.400056 Cd\n0.841945 0.841945 0.599944 Cd\n0.834671 0.834671 0.226364 Pb\n0.165329 0.165329 0.773636 Pb\n",
"nsites": 6,
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"density": 7.301014613136362,
"density_atomic": 0.028866763788294093,
"volume": 207.85149468098984,
"volume_molar": 20.861849302421867,
"formula_full": "Ba2 Cd2 Pb2",
"formula_reduced": "BaCdPb",
"formula_anonymous": "ABC",
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},
{
"id": "mp-6695",
"created_at": "2022-09-04T14:44:08.984409Z",
"structure_string": "Ba2 Cd2 P4 O14\n1.0\n-5.740541 0.000000 0.000000\n0.453191 7.161696 0.000000\n-0.079307 -1.559334 -7.616404\nBa Cd P O\n2 2 4 14\ndirect\n0.237005 0.764472 0.438496 Ba\n0.762995 0.235528 0.561504 Ba\n0.210861 0.652555 0.900985 Cd\n0.789139 0.347445 0.099015 Cd\n0.718824 0.831503 0.095466 P\n0.281176 0.168497 0.904534 P\n0.719570 0.733459 0.703240 P\n0.280430 0.266541 0.296760 P\n0.474040 0.739168 0.118940 O\n0.525960 0.260832 0.881060 O\n0.768414 0.026592 0.210673 O\n0.231586 0.973408 0.789327 O\n0.907708 0.687286 0.107929 O\n0.092292 0.312714 0.892071 O\n0.491405 0.606460 0.690359 O\n0.508595 0.393540 0.309641 O\n0.067422 0.390843 0.313791 O\n0.932578 0.609157 0.686209 O\n0.267146 0.128078 0.104420 O\n0.732854 0.871922 0.895580 O\n0.270703 0.138494 0.431507 O\n0.729297 0.861506 0.568493 O\n",
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"O"
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"formula_full": "Ba2 Cd2 P4 O14",
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"formula_anonymous": "ABC2D7",
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"spacegroup": 2
},
{
"id": "mp-8279",
"created_at": "2022-09-04T14:39:29.536661Z",
"structure_string": "Ba1 Cd2 P2\n1.0\n2.231001 -3.864207 0.000000\n2.231001 3.864207 0.000000\n0.000000 0.000000 7.633084\nBa Cd P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.369122 Cd\n0.333333 0.666667 0.630878 Cd\n0.666667 0.333333 0.733469 P\n0.333333 0.666667 0.266531 P\n",
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"density": 5.350860454795707,
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"formula_full": "Ba1 Cd2 P2",
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"spacegroup": 164
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{
"id": "mp-1183292",
"created_at": "2022-09-04T14:48:17.821832Z",
"structure_string": "Ba1 Cd1 O3\n1.0\n4.302665 0.000000 0.000000\n0.000000 4.302665 0.000000\n0.000000 0.000000 4.302665\nBa Cd O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Cd\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"formula_full": "Ba1 Cd1 O3",
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{
"id": "mp-7899",
"created_at": "2022-09-04T14:41:54.089546Z",
"structure_string": "Ba4 Cd4 O8\n1.0\n3.719566 0.000000 0.000000\n0.000000 6.260193 0.000000\n0.000000 0.000000 12.189118\nBa Cd O\n4 4 8\ndirect\n0.250000 0.896680 0.856376 Ba\n0.750000 0.103320 0.143624 Ba\n0.250000 0.396680 0.643624 Ba\n0.750000 0.603320 0.356376 Ba\n0.750000 0.405789 0.893977 Cd\n0.750000 0.905789 0.606023 Cd\n0.250000 0.594211 0.106023 Cd\n0.250000 0.094211 0.393977 Cd\n0.250000 0.777169 0.518312 O\n0.750000 0.222831 0.481688 O\n0.250000 0.277169 0.981688 O\n0.750000 0.722831 0.018312 O\n0.250000 0.359039 0.247754 O\n0.750000 0.140961 0.747754 O\n0.250000 0.859039 0.252246 O\n0.750000 0.640961 0.752246 O\n",
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"density": 6.593262899323069,
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"formula_full": "Ba4 Cd4 O8",
"formula_reduced": "BaCdO2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:35:30.755000Z",
"spacegroup": 62
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{
"id": "mp-1095738",
"created_at": "2022-09-04T14:47:59.402440Z",
"structure_string": "Ba1 Cd1 Hg2\n1.0\n-6.731160 6.764612 9.518818\n6.731160 -6.764612 9.518818\n6.731160 6.764612 -9.518818\nBa Cd Hg\n1 1 2\ndirect\n0.500000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Cd\n0.770506 0.000000 0.770506 Hg\n0.229494 0.000000 0.229494 Hg\n",
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"formula_full": "Ba1 Cd1 Hg2",
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"spacegroup": 71
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{
"id": "mp-13831",
"created_at": "2022-09-04T14:45:58.328706Z",
"structure_string": "Ba8 Cd8 Ge8 S32\n1.0\n0.000000 10.820119 11.121099\n6.474414 0.000000 11.121099\n6.474414 10.820119 0.000000\nBa Cd Ge S\n8 8 8 32\ndirect\n0.248623 0.748325 0.243426 Ba\n0.759627 0.243426 0.748325 Ba\n0.006574 0.490373 0.001377 Ba\n0.501675 0.001377 0.490373 Ba\n0.259417 0.740583 0.740583 Ba\n0.509417 0.990583 0.990583 Ba\n0.748599 0.251401 0.251401 Ba\n0.998599 0.501401 0.501401 Ba\n0.487459 0.264570 0.734299 Cd\n0.513672 0.734299 0.264570 Cd\n0.515701 0.736328 0.762541 Cd\n0.985430 0.762541 0.736328 Cd\n0.920269 0.828942 0.230647 Cd\n0.020143 0.230647 0.828942 Cd\n0.019353 0.229857 0.329731 Cd\n0.421058 0.329731 0.229857 Cd\n0.349501 0.400443 0.515011 Ge\n0.735045 0.515011 0.400443 Ge\n0.734989 0.514955 0.900499 Ge\n0.849557 0.900499 0.514955 Ge\n0.237348 0.013228 0.983080 Ge\n0.766344 0.983080 0.013228 Ge\n0.266920 0.483656 0.012652 Ge\n0.236772 0.012652 0.483656 Ge\n0.942867 0.967159 0.320404 S\n0.769569 0.320404 0.967159 S\n0.929596 0.480431 0.307133 S\n0.282841 0.307133 0.480431 S\n0.427724 0.983652 0.802417 S\n0.786207 0.802417 0.983652 S\n0.447583 0.463793 0.822276 S\n0.266348 0.822276 0.463793 S\n0.085429 0.665062 0.017063 S\n0.232445 0.017063 0.665062 S\n0.232937 0.017555 0.164571 S\n0.584938 0.164571 0.017555 S\n0.025233 0.724937 0.521920 S\n0.727910 0.521920 0.724937 S\n0.728080 0.522090 0.224767 S\n0.525063 0.224767 0.522090 S\n0.205025 0.542318 0.707730 S\n0.544927 0.707730 0.542318 S\n0.542270 0.705073 0.044975 S\n0.707682 0.044975 0.705073 S\n0.225257 0.522917 0.205842 S\n0.045984 0.205842 0.522917 S\n0.044158 0.204016 0.024743 S\n0.727083 0.024743 0.204016 S\n0.947733 0.961010 0.821845 S\n0.269412 0.821845 0.961010 S\n0.428155 0.980588 0.302267 S\n0.288990 0.302267 0.980588 S\n0.780970 0.807869 0.482900 S\n0.928261 0.482900 0.807869 S\n0.767100 0.321739 0.469030 S\n0.442131 0.469030 0.321739 S\n",
"nsites": 56,
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"density": 3.841994059666839,
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"formula_full": "Ba8 Cd8 Ge8 S32",
"formula_reduced": "BaCdGeS4",
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"spacegroup": 43
},
{
"id": "mp-1069712",
"created_at": "2022-09-04T14:40:26.664276Z",
"structure_string": "Ba1 Cd2 Ge2\n1.0\n-2.384968 2.384968 5.784542\n2.384968 -2.384968 5.784542\n2.384968 2.384968 -5.784542\nBa Cd Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.750000 0.250000 0.500000 Cd\n0.250000 0.750000 0.500000 Cd\n0.612172 0.612172 0.000000 Ge\n0.387828 0.387828 0.000000 Ge\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"Cd",
"Ge"
],
"chemical_system": "Ba-Cd-Ge",
"density": 6.402215649807767,
"density_atomic": 0.03799057979770671,
"volume": 131.61157388553,
"volume_molar": 15.851668471676035,
"formula_full": "Ba1 Cd2 Ge2",
"formula_reduced": "Ba(CdGe)2",
"formula_anonymous": "AB2C2",
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"updated_at": "2021-11-28T01:34:56.380000Z",
"spacegroup": 139
},
{
"id": "mp-11816",
"created_at": "2022-09-04T14:42:16.769723Z",
"structure_string": "Ba2 Cd2 Ge2\n1.0\n2.384755 -4.130516 0.000000\n2.384755 4.130516 0.000000\n0.000000 0.000000 9.628855\nBa Cd Ge\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.250000 Cd\n0.666667 0.333333 0.750000 Cd\n0.666667 0.333333 0.250000 Ge\n0.333333 0.666667 0.750000 Ge\n",
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"elements": [
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"chemical_system": "Ba-Cd-Ge",
"density": 5.644061931203291,
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"volume": 189.69361773046543,
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"formula_full": "Ba2 Cd2 Ge2",
"formula_reduced": "BaCdGe",
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"updated_at": "2021-11-28T01:35:44.951000Z",
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}
]
}