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{
"id": "mp-1197248",
"created_at": "2022-09-04T14:39:06.431545Z",
"structure_string": "Na2 B48 S12 Br48 O24\n1.0\n6.632011 -11.486980 0.000000\n6.632011 11.486980 0.000000\n0.000000 0.000000 19.713806\nNa B S Br O\n2 48 12 48 24\ndirect\n0.666667 0.333333 0.250000 Na\n0.333333 0.666667 0.750000 Na\n0.333296 0.745320 0.319087 B\n0.412023 0.666704 0.319087 B\n0.254680 0.587977 0.319087 B\n0.587977 0.254680 0.819087 B\n0.666704 0.412023 0.819087 B\n0.745320 0.333296 0.819087 B\n0.666704 0.254680 0.680913 B\n0.587977 0.333296 0.680913 B\n0.745320 0.412023 0.680913 B\n0.412023 0.745320 0.180913 B\n0.333296 0.587977 0.180913 B\n0.254680 0.666704 0.180913 B\n0.460697 0.794304 0.266255 B\n0.333607 0.539303 0.266255 B\n0.205696 0.666393 0.266255 B\n0.666393 0.205696 0.766255 B\n0.539303 0.333607 0.766255 B\n0.794304 0.460697 0.766255 B\n0.539303 0.205696 0.733745 B\n0.666393 0.460697 0.733745 B\n0.794304 0.333607 0.733745 B\n0.333607 0.794304 0.233745 B\n0.460697 0.666393 0.233745 B\n0.205696 0.539303 0.233745 B\n0.999012 0.920288 0.569190 B\n0.921276 0.000988 0.569190 B\n0.079712 0.078724 0.569190 B\n0.078724 0.079712 0.069190 B\n0.000988 0.921276 0.069190 B\n0.920288 0.999012 0.069190 B\n0.000988 0.079712 0.430810 B\n0.078724 0.999012 0.430810 B\n0.920288 0.921276 0.430810 B\n0.921276 0.920288 0.930810 B\n0.999012 0.078724 0.930810 B\n0.079712 0.000988 0.930810 B\n0.124271 0.994388 0.517192 B\n0.870117 0.875729 0.517192 B\n0.005612 0.129883 0.517192 B\n0.129883 0.005612 0.017192 B\n0.875729 0.870117 0.017192 B\n0.994388 0.124271 0.017192 B\n0.875729 0.005612 0.482808 B\n0.129883 0.124271 0.482808 B\n0.994388 0.870117 0.482808 B\n0.870117 0.994388 0.982808 B\n0.124271 0.129883 0.982808 B\n0.005612 0.875729 0.982808 B\n0.485154 0.147998 0.391828 S\n0.662844 0.514846 0.391828 S\n0.852002 0.337156 0.391828 S\n0.337156 0.852002 0.891828 S\n0.514846 0.662844 0.891828 S\n0.147998 0.485154 0.891828 S\n0.514846 0.852002 0.608172 S\n0.337156 0.485154 0.608172 S\n0.147998 0.662844 0.608172 S\n0.662844 0.147998 0.108172 S\n0.485154 0.337156 0.108172 S\n0.852002 0.514846 0.108172 S\n0.333640 0.832417 0.398706 Br\n0.498777 0.666360 0.398706 Br\n0.167583 0.501223 0.398706 Br\n0.501223 0.167583 0.898706 Br\n0.666360 0.498777 0.898706 Br\n0.832417 0.333640 0.898706 Br\n0.666360 0.167583 0.601294 Br\n0.501223 0.333640 0.601294 Br\n0.832417 0.498777 0.601294 Br\n0.498777 0.832417 0.101294 Br\n0.333640 0.501223 0.101294 Br\n0.167583 0.666360 0.101294 Br\n0.603837 0.939210 0.284424 Br\n0.335373 0.396163 0.284424 Br\n0.060790 0.664627 0.284424 Br\n0.664627 0.060790 0.784424 Br\n0.396163 0.335373 0.784424 Br\n0.939210 0.603837 0.784424 Br\n0.396163 0.060790 0.715576 Br\n0.664627 0.603837 0.715576 Br\n0.939210 0.335373 0.715576 Br\n0.335373 0.939210 0.215576 Br\n0.603837 0.664627 0.215576 Br\n0.060790 0.396163 0.215576 Br\n0.997259 0.833234 0.648802 Br\n0.835975 0.002741 0.648802 Br\n0.166766 0.164025 0.648802 Br\n0.164025 0.166766 0.148802 Br\n0.002741 0.835975 0.148802 Br\n0.833234 0.997259 0.148802 Br\n0.002741 0.166766 0.351198 Br\n0.164025 0.997259 0.351198 Br\n0.833234 0.835975 0.351198 Br\n0.835975 0.833234 0.851198 Br\n0.997259 0.164025 0.851198 Br\n0.166766 0.002741 0.851198 Br\n0.264519 0.987771 0.536883 Br\n0.723253 0.735481 0.536883 Br\n0.012229 0.276747 0.536883 Br\n0.276747 0.012229 0.036883 Br\n0.735481 0.723253 0.036883 Br\n0.987771 0.264519 0.036883 Br\n0.735481 0.012229 0.463117 Br\n0.276747 0.264519 0.463117 Br\n0.987771 0.723253 0.463117 Br\n0.723253 0.987771 0.963117 Br\n0.264519 0.276747 0.963117 Br\n0.012229 0.735481 0.963117 Br\n0.509277 0.199489 0.324459 O\n0.690212 0.490723 0.324459 O\n0.800511 0.309788 0.324459 O\n0.309788 0.800511 0.824459 O\n0.490723 0.690212 0.824459 O\n0.199489 0.509277 0.824459 O\n0.490723 0.800511 0.675541 O\n0.309788 0.509277 0.675541 O\n0.199489 0.690212 0.675541 O\n0.690212 0.199489 0.175541 O\n0.509277 0.309788 0.175541 O\n0.800511 0.490723 0.175541 O\n0.583169 0.157531 0.429906 O\n0.574362 0.416831 0.429906 O\n0.842469 0.425638 0.429906 O\n0.425638 0.842469 0.929906 O\n0.416831 0.574362 0.929906 O\n0.157531 0.583169 0.929906 O\n0.416831 0.842469 0.570094 O\n0.425638 0.583169 0.570094 O\n0.157531 0.574362 0.570094 O\n0.574362 0.157531 0.070094 O\n0.583169 0.425638 0.070094 O\n0.842469 0.416831 0.070094 O\n",
"nsites": 134,
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],
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"formula_full": "Na2 B48 S12 Br48 O24",
"formula_reduced": "NaB24S6(Br2O)12",
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"energy": -670.08326551,
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"updated_at": "2021-11-28T01:34:29.819000Z",
"spacegroup": 163
},
{
"id": "mp-19819",
"created_at": "2022-09-04T14:39:17.767495Z",
"structure_string": "Gd1 In1\n1.0\n3.885305 0.000000 0.000000\n0.000000 3.885305 0.000000\n0.000000 0.000000 3.606423\nGd In\n1 1\ndirect\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 In\n",
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"volume": 54.441100801209046,
"volume_molar": 16.392598607711484,
"formula_full": "Gd1 In1",
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"formula_anonymous": "AB",
"energy": -17.79748613,
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"energy_uncorrected": -17.79748613,
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"updated_at": "2021-11-28T01:34:29.012000Z",
"spacegroup": 123
},
{
"id": "mp-1217863",
"created_at": "2022-09-04T14:39:06.329432Z",
"structure_string": "Tb1 In6 Cu6\n1.0\n-2.777226 4.573663 4.603182\n2.777226 -4.573663 4.603182\n2.777226 4.573663 -4.603182\nTb In Cu\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Tb\n0.337066 0.000000 0.337066 In\n0.662934 0.000000 0.662934 In\n0.342558 0.342558 0.000000 In\n0.657442 0.657442 0.000000 In\n0.814253 0.314253 0.500000 In\n0.185747 0.685747 0.500000 In\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.767108 0.500000 0.267108 Cu\n0.232892 0.500000 0.732892 Cu\n",
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],
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"volume": 233.88023497394684,
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"formula_full": "Tb1 In6 Cu6",
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"formula_anonymous": "AB6C6",
"energy": -47.41485019,
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"updated_at": "2021-11-28T01:34:29.711000Z",
"spacegroup": 71
},
{
"id": "mp-1227994",
"created_at": "2022-09-04T14:39:06.331521Z",
"structure_string": "Ba1 Al1 Si5 N7 O2\n1.0\n4.932462 0.000000 0.000000\n2.436041 6.373528 0.000000\n2.405683 1.052107 6.361660\nBa Al Si N O\n1 1 5 7 2\ndirect\n0.200343 0.011490 0.994034 Ba\n0.822320 0.531434 0.147128 Al\n0.321453 0.335209 0.333862 Si\n0.990867 0.658438 0.658476 Si\n0.503442 0.464453 0.854683 Si\n0.814124 0.144129 0.535935 Si\n0.487530 0.859338 0.476423 Si\n0.238331 0.450262 0.099053 N\n0.767718 0.559063 0.888074 N\n0.214131 0.101569 0.449248 N\n0.772245 0.894911 0.547024 N\n0.687241 0.301917 0.320424 N\n0.313781 0.686068 0.683740 N\n0.634067 0.223784 0.773936 N\n0.070717 0.500334 0.492358 O\n0.620051 0.777602 0.245603 O\n",
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],
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"density": 3.6099924340266725,
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"volume": 199.99268020189842,
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"formula_full": "Ba1 Al1 Si5 N7 O2",
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"spacegroup": 1
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{
"id": "mp-753044",
"created_at": "2022-09-04T14:39:06.333698Z",
"structure_string": "Li4 Nb1 Te2 W1 O12\n1.0\n5.249592 0.000000 0.000000\n-0.030611 5.701460 0.000000\n-0.018542 -0.948076 7.834116\nLi Nb Te W O\n4 1 2 1 12\ndirect\n0.999432 0.424774 0.296002 Li\n0.500737 0.906621 0.788300 Li\n0.004446 0.430279 0.780638 Li\n0.492598 0.926683 0.292374 Li\n0.500546 0.491165 0.512240 Nb\n0.011333 0.990624 0.516041 Te\n0.499330 0.462825 0.018995 Te\n0.998459 0.989642 0.009186 W\n0.305781 0.198309 0.429270 O\n0.137694 0.042109 0.751245 O\n0.310127 0.876516 0.061211 O\n0.203369 0.705905 0.419033 O\n0.848508 0.718875 0.906570 O\n0.355213 0.537050 0.724971 O\n0.626364 0.491517 0.249424 O\n0.156506 0.328518 0.056174 O\n0.816339 0.326236 0.555285 O\n0.692596 0.181241 0.925834 O\n0.855608 0.007778 0.225870 O\n0.685013 0.820932 0.552536 O\n",
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"density": 5.323458270873144,
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"formula_full": "Li4 Nb1 Te2 W1 O12",
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{
"id": "mp-1202698",
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"structure_string": "Nd2 Ni24 B12\n1.0\n3.698562 -4.809122 0.000000\n3.698562 4.809122 0.000000\n0.000000 0.000000 11.046656\nNd Ni B\n2 24 12\ndirect\n0.835298 0.835298 0.498437 Nd\n0.164702 0.164702 0.998437 Nd\n0.566117 0.566117 0.918321 Ni\n0.433883 0.433883 0.418321 Ni\n0.778824 0.778824 0.099616 Ni\n0.221176 0.221176 0.599616 Ni\n0.541731 0.804455 0.734636 Ni\n0.804455 0.541731 0.734636 Ni\n0.458269 0.195545 0.234636 Ni\n0.195545 0.458269 0.234636 Ni\n0.145652 0.881014 0.755665 Ni\n0.881014 0.145652 0.755665 Ni\n0.854348 0.118986 0.255665 Ni\n0.118986 0.854348 0.255665 Ni\n0.659943 0.273068 0.567814 Ni\n0.273068 0.659943 0.567814 Ni\n0.340057 0.726932 0.067814 Ni\n0.726932 0.340057 0.067814 Ni\n0.628974 0.994400 0.936825 Ni\n0.994400 0.628974 0.936825 Ni\n0.371026 0.005600 0.436825 Ni\n0.005600 0.371026 0.436825 Ni\n0.474145 0.212049 0.774956 Ni\n0.212049 0.474145 0.774956 Ni\n0.525855 0.787951 0.274956 Ni\n0.787951 0.525855 0.274956 Ni\n0.835564 0.835564 0.835495 B\n0.164436 0.164436 0.335495 B\n0.488574 0.488574 0.654781 B\n0.511426 0.511426 0.154781 B\n0.324113 0.752771 0.885696 B\n0.752771 0.324113 0.885696 B\n0.675887 0.247229 0.385696 B\n0.247229 0.675887 0.385696 B\n0.401071 0.988002 0.622582 B\n0.988002 0.401071 0.622582 B\n0.598929 0.011998 0.122582 B\n0.011998 0.598929 0.122582 B\n",
"nsites": 38,
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"formula_full": "Nd2 Ni24 B12",
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},
{
"id": "mp-861145",
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