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{
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"results": [
{
"id": "mp-1228057",
"created_at": "2022-09-04T14:43:21.260420Z",
"structure_string": "Ba1 Na4 Ti2 Si10 B2 O30\n1.0\n7.302542 0.000000 0.000000\n-0.245013 9.873942 0.000000\n-0.280437 -4.908260 8.571210\nBa Na Ti Si B O\n1 4 2 10 2 30\ndirect\n0.000000 0.000000 0.000000 Ba\n0.505871 0.276680 0.722071 Na\n0.494129 0.723320 0.277929 Na\n0.502117 0.698303 0.697343 Na\n0.497883 0.301697 0.302657 Na\n0.504307 0.915683 0.085821 Ti\n0.495693 0.084317 0.914179 Ti\n0.808337 0.620972 0.924997 Si\n0.809886 0.936537 0.628362 Si\n0.191663 0.379028 0.075003 Si\n0.190114 0.063463 0.371638 Si\n0.233571 0.588967 0.924253 Si\n0.233662 0.910541 0.582328 Si\n0.766429 0.411033 0.075747 Si\n0.766338 0.089459 0.417672 Si\n0.801713 0.588044 0.426879 Si\n0.198287 0.411956 0.573121 Si\n0.788602 0.422149 0.594585 B\n0.211398 0.577851 0.405415 B\n0.781457 0.566855 0.056440 O\n0.782720 0.063853 0.570756 O\n0.218543 0.433145 0.943560 O\n0.217280 0.936147 0.429244 O\n0.983688 0.413471 0.588732 O\n0.016312 0.586529 0.411268 O\n0.731527 0.476855 0.756152 O\n0.730137 0.765230 0.484334 O\n0.268473 0.523145 0.243848 O\n0.269863 0.234770 0.515666 O\n0.031617 0.663086 0.929935 O\n0.031751 0.928425 0.661842 O\n0.968383 0.336914 0.070065 O\n0.968249 0.071575 0.338158 O\n0.695821 0.267165 0.487165 O\n0.694590 0.477562 0.254845 O\n0.304179 0.732835 0.512835 O\n0.305410 0.522438 0.745155 O\n0.722120 0.533673 0.545193 O\n0.277880 0.466327 0.454807 O\n0.375639 0.907457 0.907944 O\n0.624361 0.092543 0.092056 O\n0.713098 0.783968 0.970213 O\n0.714527 0.973340 0.787395 O\n0.286902 0.216032 0.029787 O\n0.285473 0.026660 0.212605 O\n0.379600 0.716182 0.048672 O\n0.377870 0.038867 0.711428 O\n0.620400 0.283818 0.951328 O\n0.622130 0.961133 0.288572 O\n",
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"elements": [
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],
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"density": 2.9756226551618403,
"density_atomic": 0.07928468572158362,
"volume": 618.0260355961877,
"volume_molar": 7.595591387153089,
"formula_full": "Ba1 Na4 Ti2 Si10 B2 O30",
"formula_reduced": "BaNa4Ti2Si10(BO15)2",
"formula_anonymous": "AB2C2D4E10F30",
"energy": -393.8547281600001,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.254000Z",
"spacegroup": 2
},
{
"id": "mp-1205119",
"created_at": "2022-09-04T14:42:48.935631Z",
"structure_string": "Ba6 Na2 Si4 B14 O40\n1.0\n4.269555 7.398603 0.000000\n-4.269555 7.398603 0.000000\n0.000000 5.677330 12.479705\nBa Na Si B O\n6 2 4 14 40\ndirect\n0.575495 0.424505 0.250000 Ba\n0.424505 0.575495 0.750000 Ba\n0.853163 0.725144 0.698641 Ba\n0.274856 0.146837 0.801359 Ba\n0.146837 0.274856 0.301359 Ba\n0.725144 0.853163 0.198641 Ba\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.743354 0.528256 0.491260 Si\n0.471744 0.256646 0.008740 Si\n0.256646 0.471744 0.508740 Si\n0.528256 0.743354 0.991260 Si\n0.367489 0.748841 0.467303 B\n0.251159 0.632511 0.032697 B\n0.632511 0.251159 0.532697 B\n0.748841 0.367489 0.967303 B\n0.004232 0.683990 0.379157 B\n0.316010 0.995768 0.120843 B\n0.995768 0.316010 0.620843 B\n0.683990 0.004232 0.879157 B\n0.861163 0.977800 0.443101 B\n0.022200 0.138837 0.056899 B\n0.138837 0.022200 0.556899 B\n0.977800 0.861163 0.943101 B\n0.016607 0.983393 0.250000 B\n0.983393 0.016607 0.750000 B\n0.266865 0.636381 0.536394 O\n0.363619 0.733135 0.963606 O\n0.733135 0.363619 0.463606 O\n0.636381 0.266865 0.036394 O\n0.531595 0.699159 0.510970 O\n0.300841 0.468405 0.989030 O\n0.468405 0.300841 0.489030 O\n0.699159 0.531595 0.010970 O\n0.756195 0.054019 0.531759 O\n0.945981 0.243805 0.968241 O\n0.243805 0.945981 0.468241 O\n0.054019 0.756195 0.031759 O\n0.896848 0.079994 0.341563 O\n0.920006 0.103152 0.158437 O\n0.103152 0.920006 0.658437 O\n0.079994 0.896848 0.841563 O\n0.810191 0.468485 0.602932 O\n0.531515 0.189809 0.897068 O\n0.189809 0.531515 0.397068 O\n0.468485 0.810191 0.102932 O\n0.915446 0.789749 0.464888 O\n0.210251 0.084554 0.035112 O\n0.084554 0.210251 0.535112 O\n0.789749 0.915446 0.964888 O\n0.117345 0.402732 0.613936 O\n0.597268 0.882655 0.886064 O\n0.882655 0.597268 0.386064 O\n0.402732 0.117345 0.113936 O\n0.016680 0.803172 0.273594 O\n0.196828 0.983320 0.226406 O\n0.983320 0.196828 0.726406 O\n0.803172 0.016680 0.773594 O\n0.510462 0.119201 0.314909 O\n0.880799 0.489538 0.185091 O\n0.489538 0.880799 0.685091 O\n0.119201 0.510462 0.814909 O\n0.458464 0.719850 0.358639 O\n0.280150 0.541536 0.141361 O\n0.541536 0.280150 0.641361 O\n0.719850 0.458464 0.858639 O\n",
"nsites": 66,
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"elements": [
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"Na",
"Si",
"B",
"O"
],
"chemical_system": "B-Ba-Na-O-Si",
"density": 3.735437212102154,
"density_atomic": 0.08370998878100003,
"volume": 788.4363737363237,
"volume_molar": 7.194052762036529,
"formula_full": "Ba6 Na2 Si4 B14 O40",
"formula_reduced": "Ba3NaSi2B7O20",
"formula_anonymous": "AB2C3D7E20",
"energy": -511.04222034,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.384000Z",
"spacegroup": 15
},
{
"id": "mp-1182298",
"created_at": "2022-09-04T14:40:33.312865Z",
"structure_string": "Ba2 Na2 Sc2 B4 O12\n1.0\n11.729518 -2.646282 0.000000\n11.729518 2.646282 0.000000\n11.132493 0.000000 4.544446\nBa Na Sc B O\n2 2 2 4 12\ndirect\n0.896831 0.896831 0.896831 Ba\n0.103169 0.103169 0.103169 Ba\n0.620663 0.620663 0.620663 Na\n0.379337 0.379337 0.379337 Na\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.295795 0.295795 0.295795 B\n0.704205 0.704205 0.704205 B\n0.202950 0.202950 0.202950 B\n0.797050 0.797050 0.797050 B\n0.182055 0.109374 0.596375 O\n0.596375 0.182055 0.109374 O\n0.109374 0.596375 0.182055 O\n0.817945 0.890626 0.403625 O\n0.403625 0.817945 0.890626 O\n0.890626 0.403625 0.817945 O\n0.353953 0.354463 0.901990 O\n0.901990 0.353953 0.354463 O\n0.354463 0.901990 0.353953 O\n0.646047 0.645537 0.098010 O\n0.098010 0.646047 0.645537 O\n0.645537 0.098010 0.646047 O\n",
"nsites": 22,
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"elements": [
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"density_atomic": 0.0779821938917651,
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"volume_molar": 7.7224561909073675,
"formula_full": "Ba2 Na2 Sc2 B4 O12",
"formula_reduced": "BaNaSc(BO3)2",
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"updated_at": "2021-11-28T01:34:54.564000Z",
"spacegroup": 148
},
{
"id": "mp-17864",
"created_at": "2022-09-04T14:48:18.334968Z",
"structure_string": "Ba2 Na2 B18 O30\n1.0\n6.714283 -5.651456 0.000000\n6.714283 5.651456 0.000000\n1.957416 0.000000 8.555062\nBa Na B O\n2 2 18 30\ndirect\n0.505009 0.505009 0.505009 Ba\n0.005009 0.005009 0.005009 Ba\n0.277885 0.277885 0.277885 Na\n0.777885 0.777885 0.777885 Na\n0.160477 0.716692 0.283120 B\n0.716692 0.283120 0.160477 B\n0.283120 0.160477 0.716692 B\n0.783120 0.216692 0.660477 B\n0.876056 0.727093 0.381547 B\n0.727093 0.381547 0.876056 B\n0.381547 0.876056 0.727093 B\n0.881547 0.227093 0.376056 B\n0.227093 0.376056 0.881547 B\n0.376056 0.881547 0.227093 B\n0.060133 0.706600 0.564386 B\n0.706600 0.564386 0.060133 B\n0.564386 0.060133 0.706600 B\n0.064386 0.206600 0.560133 B\n0.206600 0.560133 0.064386 B\n0.560133 0.064386 0.206600 B\n0.216692 0.660477 0.783120 B\n0.660477 0.783120 0.216692 B\n0.359410 0.730282 0.709855 O\n0.209855 0.230282 0.859410 O\n0.859410 0.209855 0.230282 O\n0.230282 0.859410 0.209855 O\n0.493325 0.761132 0.257115 O\n0.709855 0.359410 0.730282 O\n0.761132 0.257115 0.493325 O\n0.261132 0.993325 0.757115 O\n0.757115 0.261132 0.993325 O\n0.993325 0.757115 0.261132 O\n0.725982 0.712311 0.073896 O\n0.073896 0.725982 0.712311 O\n0.712311 0.073896 0.725982 O\n0.212311 0.225982 0.573896 O\n0.573896 0.212311 0.225982 O\n0.225982 0.573896 0.212311 O\n0.183462 0.681534 0.449002 O\n0.681534 0.449002 0.183462 O\n0.449002 0.183462 0.681534 O\n0.949002 0.181534 0.683462 O\n0.181534 0.683462 0.949002 O\n0.683462 0.949002 0.181534 O\n0.906002 0.714211 0.535281 O\n0.714211 0.535281 0.906002 O\n0.535281 0.906002 0.714211 O\n0.035281 0.214211 0.406002 O\n0.214211 0.406002 0.035281 O\n0.406002 0.035281 0.214211 O\n0.257115 0.493325 0.761132 O\n0.730282 0.709855 0.359410 O\n",
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"elements": [
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"volume": 649.2517815657744,
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"formula_full": "Ba2 Na2 B18 O30",
"formula_reduced": "BaNa(B3O5)3",
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"energy": -427.76204404,
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"updated_at": "2021-11-28T01:38:57.082000Z",
"spacegroup": 161
},
{
"id": "mp-1019554",
"created_at": "2022-09-04T14:47:27.486938Z",
"structure_string": "Ba4 Na4 B20 O36\n1.0\n14.153027 0.000000 0.000000\n0.000000 6.667674 0.000000\n0.000000 2.228999 8.219085\nBa Na B O\n4 4 20 36\ndirect\n0.217713 0.412885 0.562280 Ba\n0.717713 0.587115 0.937720 Ba\n0.782287 0.587115 0.437720 Ba\n0.282287 0.412885 0.062280 Ba\n0.080882 0.955580 0.859642 Na\n0.580882 0.044420 0.640358 Na\n0.919118 0.044420 0.140358 Na\n0.419118 0.955580 0.359642 Na\n0.252642 0.924456 0.615250 B\n0.752642 0.075544 0.884750 B\n0.747358 0.075544 0.384750 B\n0.247358 0.924456 0.115250 B\n0.943711 0.692437 0.746645 B\n0.443711 0.307563 0.753355 B\n0.056289 0.307563 0.253355 B\n0.556289 0.692437 0.246645 B\n0.848988 0.038296 0.644920 B\n0.348988 0.961704 0.855080 B\n0.151012 0.961704 0.355080 B\n0.651012 0.038296 0.144920 B\n0.111828 0.681137 0.220301 B\n0.611828 0.318863 0.279699 B\n0.888172 0.318863 0.779699 B\n0.388172 0.681137 0.720301 B\n0.054738 0.402197 0.848552 B\n0.554738 0.597803 0.651448 B\n0.945262 0.597803 0.151448 B\n0.445262 0.402197 0.348552 B\n0.355901 0.337674 0.373654 O\n0.855901 0.662326 0.126346 O\n0.644099 0.662326 0.626346 O\n0.144099 0.337674 0.873654 O\n0.177928 0.998289 0.513528 O\n0.677928 0.001711 0.986472 O\n0.822072 0.001711 0.486472 O\n0.322072 0.998289 0.013528 O\n0.264942 0.016334 0.741602 O\n0.764942 0.983666 0.758398 O\n0.735058 0.983666 0.258398 O\n0.235058 0.016334 0.241602 O\n0.124817 0.747144 0.367731 O\n0.624817 0.252856 0.132269 O\n0.875183 0.252856 0.632269 O\n0.375183 0.747144 0.867731 O\n0.033619 0.618641 0.800222 O\n0.533619 0.381359 0.699778 O\n0.966381 0.381359 0.199778 O\n0.466381 0.618641 0.300222 O\n0.980286 0.262161 0.858479 O\n0.480286 0.737839 0.641521 O\n0.019714 0.737839 0.141521 O\n0.519714 0.262161 0.358479 O\n0.187366 0.769341 0.094914 O\n0.687366 0.230659 0.405086 O\n0.812634 0.230659 0.905086 O\n0.312634 0.769341 0.594914 O\n0.930362 0.900236 0.711625 O\n0.430362 0.099764 0.788375 O\n0.069638 0.099764 0.288375 O\n0.569638 0.900236 0.211625 O\n0.873520 0.551930 0.735421 O\n0.373520 0.448070 0.764579 O\n0.126480 0.448070 0.264579 O\n0.626480 0.551930 0.235421 O\n",
"nsites": 64,
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"elements": [
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"B",
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],
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"density": 3.0689454615498435,
"density_atomic": 0.08251498196210731,
"volume": 775.616724116721,
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"formula_full": "Ba4 Na4 B20 O36",
"formula_reduced": "BaNaB5O9",
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"energy": -512.70730113,
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"updated_at": "2021-11-28T01:38:11.820000Z",
"spacegroup": 14
},
{
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"id": "mp-18990",
"created_at": "2022-09-04T14:39:30.309839Z",
"structure_string": "Ba8 Mn4 B24 O48\n1.0\n4.177667 -5.853846 0.000000\n6.277260 0.062197 10.613719\n-8.202549 -5.853846 7.322018\nBa Mn B O\n8 4 24 48\ndirect\n0.906084 0.187832 0.302028 Ba\n0.656084 0.687832 0.552028 Ba\n0.406084 0.187832 0.802028 Ba\n0.156084 0.687832 0.052028 Ba\n0.343916 0.312168 0.447972 Ba\n0.093916 0.812168 0.697972 Ba\n0.843916 0.312168 0.947972 Ba\n0.593916 0.812168 0.197972 Ba\n0.500000 0.000000 0.500000 Mn\n0.250000 0.500000 0.750000 Mn\n0.000000 0.000000 0.000000 Mn\n0.750000 0.500000 0.250000 Mn\n0.385105 0.619075 0.370319 B\n0.135105 0.119075 0.620319 B\n0.885105 0.619075 0.870319 B\n0.635105 0.119075 0.120319 B\n0.132894 0.619075 0.507393 B\n0.882894 0.119075 0.757393 B\n0.632894 0.619075 0.007393 B\n0.382894 0.119075 0.257393 B\n0.053388 0.619075 0.312750 B\n0.803388 0.119075 0.562750 B\n0.553388 0.619075 0.812750 B\n0.303388 0.119075 0.062750 B\n0.196612 0.880925 0.437250 B\n0.946612 0.380925 0.687250 B\n0.696612 0.880925 0.937250 B\n0.446612 0.380925 0.187250 B\n0.864895 0.880925 0.379681 B\n0.614895 0.380925 0.629681 B\n0.364895 0.880925 0.879681 B\n0.114895 0.380925 0.129681 B\n0.117106 0.880925 0.242607 B\n0.867106 0.380925 0.492607 B\n0.617106 0.880925 0.742607 B\n0.367106 0.380925 0.992607 B\n0.002770 0.882357 0.459526 O\n0.752770 0.382357 0.709526 O\n0.502770 0.882357 0.959526 O\n0.252770 0.382357 0.209526 O\n0.323032 0.617643 0.478378 O\n0.073032 0.117643 0.728378 O\n0.823032 0.617643 0.978378 O\n0.573032 0.117643 0.228378 O\n0.003275 0.617643 0.422327 O\n0.753275 0.117643 0.672327 O\n0.503275 0.617643 0.922327 O\n0.253275 0.117643 0.172327 O\n0.246725 0.882357 0.327673 O\n0.996725 0.382357 0.577673 O\n0.746725 0.882357 0.827673 O\n0.496725 0.382357 0.077673 O\n0.247230 0.617643 0.290474 O\n0.997230 0.117643 0.540474 O\n0.747230 0.617643 0.790474 O\n0.497230 0.117643 0.040474 O\n0.926968 0.882357 0.271622 O\n0.676968 0.382357 0.521622 O\n0.426968 0.882357 0.771622 O\n0.176968 0.382357 0.021622 O\n0.320736 0.876328 0.518415 O\n0.070736 0.376328 0.768415 O\n0.820736 0.876328 0.018415 O\n0.570736 0.376328 0.268415 O\n0.179090 0.876328 0.142260 O\n0.929090 0.376328 0.392260 O\n0.679090 0.876328 0.642260 O\n0.429090 0.376328 0.892260 O\n0.685681 0.876328 0.401161 O\n0.435681 0.376328 0.651161 O\n0.185681 0.876328 0.901161 O\n0.935681 0.376328 0.151161 O\n0.929264 0.623672 0.231585 O\n0.679264 0.123672 0.481585 O\n0.429264 0.623672 0.731585 O\n0.179264 0.123672 0.981585 O\n0.070910 0.623672 0.607740 O\n0.820910 0.123672 0.857740 O\n0.570910 0.623672 0.107740 O\n0.320910 0.123672 0.357740 O\n0.564319 0.623672 0.348839 O\n0.314319 0.123672 0.598839 O\n0.064319 0.623672 0.848839 O\n0.814319 0.123672 0.098839 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Ba",
"Mn",
"B",
"O"
],
"chemical_system": "B-Ba-Mn-O",
"density": 3.7449230471037214,
"density_atomic": 0.0807572420480062,
"volume": 1040.15439197473,
"volume_molar": 7.45709066738576,
"formula_full": "Ba8 Mn4 B24 O48",
"formula_reduced": "Ba2Mn(BO2)6",
"formula_anonymous": "AB2C6D12",
"energy": -697.95270707,
"energy_per_atom": -8.30896079845238,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -658.30470707,
"band_gap": 3.978800000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.4e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.505000Z",
"spacegroup": 148
}
]
}