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{
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{
"id": "mp-1022731",
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"structure_string": "Ba1 Nb2 Fe2 O9\n1.0\n0.000000 2.811570 13.209783\n2.810972 0.000000 13.209783\n2.810972 2.811570 0.000000\nBa Nb Fe O\n1 2 2 9\ndirect\n0.722521 0.277479 0.722521 Ba\n0.298602 0.869326 0.130674 Nb\n0.130674 0.701398 0.298602 Nb\n0.461768 0.988663 0.011337 Fe\n0.011337 0.538232 0.461768 Fe\n0.227681 0.772319 0.227681 O\n0.387845 0.925458 0.074542 O\n0.074542 0.612155 0.387845 O\n0.986564 0.513436 0.986564 O\n0.486564 0.013436 0.486564 O\n0.155912 0.690954 0.806039 O\n0.309046 0.844088 0.652905 O\n0.806039 0.347095 0.155912 O\n0.652905 0.193961 0.309046 O\n",
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{
"id": "mp-1096853",
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"structure_string": "Ba2 Nb1 Fe1 O6\n1.0\n0.000000 4.779129 4.779129\n4.779129 0.000000 4.779129\n4.779129 4.779129 0.000000\nBa Nb Fe O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\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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"volume": 218.31132001810238,
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},
{
"id": "mp-1022808",
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"structure_string": "Ba8 Nb4 Fe4 O24\n1.0\n2.926346 -5.068580 0.000000\n2.926346 5.068580 0.000000\n0.000000 0.000000 19.238911\nBa Nb Fe O\n8 4 4 24\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.750000 Ba\n0.666667 0.333333 0.250000 Ba\n0.333333 0.666667 0.358240 Ba\n0.666667 0.333333 0.641760 Ba\n0.666667 0.333333 0.858240 Ba\n0.333333 0.666667 0.141760 Ba\n0.333333 0.666667 0.936318 Nb\n0.666667 0.333333 0.063682 Nb\n0.666667 0.333333 0.436318 Nb\n0.333333 0.666667 0.563682 Nb\n0.000000 0.000000 0.317585 Fe\n0.000000 0.000000 0.682415 Fe\n0.000000 0.000000 0.817585 Fe\n0.000000 0.000000 0.182415 Fe\n0.500000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.153789 0.846211 0.250000 O\n0.153789 0.307578 0.250000 O\n0.692422 0.846211 0.250000 O\n0.846211 0.153789 0.750000 O\n0.846211 0.692422 0.750000 O\n0.307578 0.153789 0.750000 O\n0.170265 0.829735 0.879619 O\n0.170265 0.340530 0.879619 O\n0.659470 0.829735 0.879619 O\n0.829735 0.170265 0.120381 O\n0.829735 0.659470 0.120381 O\n0.340530 0.170265 0.120381 O\n0.829735 0.170265 0.379619 O\n0.829735 0.659470 0.379619 O\n0.340530 0.170265 0.379619 O\n0.170265 0.829735 0.620381 O\n0.170265 0.340530 0.620381 O\n0.659470 0.829735 0.620381 O\n",
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"volume": 570.7191707498412,
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"formula_full": "Ba8 Nb4 Fe4 O24",
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"energy": -323.31837808,
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"updated_at": "2021-11-28T01:36:44.089000Z",
"spacegroup": 194
},
{
"id": "mp-1228111",
"created_at": "2022-09-04T14:44:20.129461Z",
"structure_string": "Ba1 Nb2 Fe2 P6 O24\n1.0\n8.237508 -4.318166 0.000000\n8.237508 4.318166 0.000000\n5.973892 0.000000 7.128514\nBa Nb Fe P O\n1 2 2 6 24\ndirect\n0.496281 0.496281 0.496281 Ba\n0.649487 0.649487 0.649487 Nb\n0.145975 0.145975 0.145975 Nb\n0.346666 0.346666 0.346666 Fe\n0.853104 0.853104 0.853104 Fe\n0.970612 0.537831 0.243199 P\n0.243199 0.970612 0.537831 P\n0.537831 0.243199 0.970612 P\n0.745121 0.038163 0.470625 P\n0.470625 0.745121 0.038163 P\n0.038163 0.470625 0.745121 P\n0.139789 0.511624 0.255543 O\n0.255543 0.139789 0.511624 O\n0.511624 0.255543 0.139789 O\n0.748583 0.016926 0.643253 O\n0.643253 0.748583 0.016926 O\n0.016926 0.643253 0.748583 O\n0.860273 0.493951 0.740005 O\n0.740005 0.860273 0.493951 O\n0.493951 0.740005 0.860273 O\n0.247493 0.988262 0.356347 O\n0.356347 0.247493 0.988262 O\n0.988262 0.356347 0.247493 O\n0.210438 0.425429 0.576082 O\n0.576082 0.210438 0.425429 O\n0.425429 0.576082 0.210438 O\n0.074795 0.926570 0.704090 O\n0.704090 0.074795 0.926570 O\n0.926570 0.704090 0.074795 O\n0.794816 0.565137 0.429436 O\n0.429436 0.794816 0.565137 O\n0.565137 0.429436 0.794816 O\n0.930079 0.063513 0.300502 O\n0.300502 0.930079 0.063513 O\n0.063513 0.300502 0.930079 O\n",
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"elements": [
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],
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"density": 3.2896002760759395,
"density_atomic": 0.069015058248986,
"volume": 507.1357018019214,
"volume_molar": 8.725835944778733,
"formula_full": "Ba1 Nb2 Fe2 P6 O24",
"formula_reduced": "BaNb2Fe2(PO4)6",
"formula_anonymous": "AB2C2D6E24",
"energy": -286.24346843,
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"updated_at": "2021-11-28T01:36:25.128000Z",
"spacegroup": 146
},
{
"id": "mp-705895",
"created_at": "2022-09-04T14:39:48.591465Z",
"structure_string": "Ba2 Nb4 Fe4 P12 O48\n1.0\n8.647472 0.000000 0.000000\n0.000000 9.283175 0.000000\n0.000000 1.145598 12.637968\nBa Nb Fe P O\n2 4 4 12 48\ndirect\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.500000 Ba\n0.499017 0.210458 0.852916 Nb\n0.999017 0.289542 0.147084 Nb\n0.500983 0.789542 0.147084 Nb\n0.000983 0.710458 0.852916 Nb\n0.501899 0.805275 0.650210 Fe\n0.001899 0.694725 0.349790 Fe\n0.498101 0.194725 0.349790 Fe\n0.998101 0.305275 0.650210 Fe\n0.355429 0.858299 0.393673 P\n0.282821 0.502699 0.746680 P\n0.144571 0.358299 0.393673 P\n0.861358 0.359443 0.889477 P\n0.361358 0.140557 0.110523 P\n0.782821 0.997301 0.253320 P\n0.217179 0.002699 0.746680 P\n0.638642 0.859443 0.889477 P\n0.138642 0.640557 0.110523 P\n0.855429 0.641701 0.606327 P\n0.717179 0.497301 0.253320 P\n0.644571 0.141701 0.606327 P\n0.312240 0.918551 0.671031 O\n0.182186 0.821614 0.389775 O\n0.432435 0.786894 0.494539 O\n0.439721 0.791537 0.298759 O\n0.390746 0.606143 0.681924 O\n0.131729 0.523717 0.384445 O\n0.187760 0.418551 0.671031 O\n0.381921 0.389410 0.817796 O\n0.124931 0.473883 0.117643 O\n0.817994 0.417344 0.175978 O\n0.317814 0.321614 0.389775 O\n0.067565 0.286894 0.494539 O\n0.060279 0.291537 0.298759 O\n0.686409 0.320255 0.888012 O\n0.926908 0.299634 0.998850 O\n0.946841 0.290405 0.802961 O\n0.446841 0.209595 0.197039 O\n0.426908 0.200366 0.001150 O\n0.186409 0.179745 0.111988 O\n0.881921 0.110590 0.182204 O\n0.368271 0.023717 0.384445 O\n0.109254 0.106143 0.681924 O\n0.317994 0.082656 0.824022 O\n0.624931 0.026117 0.882357 O\n0.375069 0.973883 0.117643 O\n0.682006 0.917344 0.175978 O\n0.890746 0.893857 0.318076 O\n0.631729 0.976283 0.615555 O\n0.118079 0.889410 0.817796 O\n0.813591 0.820255 0.888012 O\n0.573092 0.799634 0.998850 O\n0.553159 0.790405 0.802961 O\n0.053159 0.709595 0.197039 O\n0.073092 0.700366 0.001150 O\n0.313591 0.679745 0.111988 O\n0.939721 0.708463 0.701241 O\n0.932435 0.713106 0.505461 O\n0.682186 0.678386 0.610225 O\n0.182006 0.582656 0.824022 O\n0.875069 0.526117 0.882357 O\n0.618079 0.610590 0.182204 O\n0.812240 0.581449 0.328969 O\n0.868271 0.476283 0.615555 O\n0.609254 0.393857 0.318076 O\n0.560279 0.208463 0.701241 O\n0.567565 0.213106 0.505461 O\n0.817814 0.178386 0.610225 O\n0.687760 0.081449 0.328969 O\n",
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"spacegroup": 14
},
{
"id": "mp-31758",
"created_at": "2022-09-04T14:40:22.682532Z",
"structure_string": "Ba3 Nb1 Fe3 Si2 O14\n1.0\n4.352109 -7.538073 0.000000\n4.352109 7.538073 0.000000\n0.000000 0.000000 5.319313\nBa Nb Fe Si O\n3 1 3 2 14\ndirect\n0.571371 0.571371 0.000000 Ba\n0.428629 0.000000 0.000000 Ba\n0.000000 0.428629 0.000000 Ba\n0.000000 0.000000 0.000000 Nb\n0.000000 0.744486 0.500000 Fe\n0.255514 0.255514 0.500000 Fe\n0.744486 0.000000 0.500000 Fe\n0.666667 0.333333 0.476524 Si\n0.333333 0.666667 0.523476 Si\n0.175959 0.698804 0.648200 O\n0.522844 0.824041 0.648200 O\n0.477156 0.301196 0.351800 O\n0.888137 0.783373 0.776393 O\n0.333333 0.666667 0.220263 O\n0.111863 0.895236 0.223607 O\n0.301196 0.477156 0.648200 O\n0.216627 0.104764 0.776393 O\n0.104764 0.216627 0.223607 O\n0.666667 0.333333 0.779737 O\n0.824041 0.522844 0.351800 O\n0.698804 0.175959 0.351800 O\n0.783373 0.888137 0.223607 O\n0.895236 0.111863 0.776393 O\n",
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"formula_full": "Ba3 Nb1 Fe3 Si2 O14",
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},
{
"id": "mp-1228654",
"created_at": "2022-09-04T14:43:47.431232Z",
"structure_string": "Ba4 Sm2 Nb8 Fe2 O30\n1.0\n12.609426 0.000000 0.000000\n0.000000 4.077017 0.000000\n0.000000 0.047531 12.713294\nBa Sm Nb Fe O\n4 2 8 2 30\ndirect\n0.091117 0.355741 0.321201 Ba\n0.426847 0.355647 0.672164 Ba\n0.573153 0.355647 0.172164 Ba\n0.908883 0.355741 0.821201 Ba\n0.738134 0.373508 0.522386 Sm\n0.261866 0.373508 0.022386 Sm\n0.249750 0.871490 0.496214 Nb\n0.750250 0.871490 0.996214 Nb\n0.463936 0.869727 0.921884 Nb\n0.040570 0.867182 0.076750 Nb\n0.959430 0.867182 0.576750 Nb\n0.536064 0.869727 0.421884 Nb\n0.178331 0.863526 0.789226 Nb\n0.821669 0.863526 0.289226 Nb\n0.326647 0.842563 0.213298 Fe\n0.673353 0.842563 0.713298 Fe\n0.588821 0.821787 0.011089 O\n0.908228 0.817862 0.991281 O\n0.091772 0.817862 0.491281 O\n0.411179 0.821787 0.511089 O\n0.178563 0.815578 0.141950 O\n0.319782 0.804488 0.853467 O\n0.680218 0.804488 0.353467 O\n0.821437 0.815578 0.641950 O\n0.245617 0.828097 0.345380 O\n0.254581 0.816916 0.656038 O\n0.745419 0.816916 0.156038 O\n0.754383 0.828097 0.845380 O\n0.968226 0.829562 0.219237 O\n0.527546 0.843089 0.781544 O\n0.472454 0.843089 0.281544 O\n0.031774 0.829562 0.719237 O\n0.826123 0.321503 0.300373 O\n0.675105 0.334390 0.689115 O\n0.324895 0.334390 0.189115 O\n0.173877 0.321503 0.800373 O\n0.252022 0.327872 0.500536 O\n0.747978 0.327872 0.000536 O\n0.368482 0.836618 0.053558 O\n0.122591 0.809397 0.939390 O\n0.877409 0.809397 0.439390 O\n0.631518 0.836618 0.553558 O\n0.554142 0.334582 0.428952 O\n0.948707 0.329177 0.574966 O\n0.051293 0.329177 0.074966 O\n0.445858 0.334582 0.928952 O\n",
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},
{
"id": "mp-1182187",
"created_at": "2022-09-04T14:46:18.229921Z",
"structure_string": "Ba2 Nd2 Fe4 O10\n1.0\n4.039285 0.000000 0.000000\n0.000000 7.822884 0.000000\n0.000000 0.000000 8.027436\nBa Nd Fe O\n2 2 4 10\ndirect\n0.000000 0.003312 0.002684 Ba\n0.000000 0.996688 0.502684 Ba\n0.000000 0.498328 0.002569 Nd\n0.000000 0.501672 0.502569 Nd\n0.500000 0.256304 0.254663 Fe\n0.500000 0.272555 0.751615 Fe\n0.500000 0.727445 0.251615 Fe\n0.500000 0.743696 0.754663 Fe\n0.000000 0.693957 0.753635 O\n0.500000 0.305890 0.009803 O\n0.000000 0.691857 0.252754 O\n0.000000 0.308143 0.752754 O\n0.500000 0.011927 0.255614 O\n0.000000 0.306043 0.253635 O\n0.500000 0.686192 0.997464 O\n0.500000 0.694110 0.509803 O\n0.500000 0.988073 0.755614 O\n0.500000 0.313808 0.497464 O\n",
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