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{
"id": "mp-861876",
"created_at": "2022-09-04T14:42:28.287686Z",
"structure_string": "Li1 Ac2 Si1\n1.0\n0.000000 3.889195 3.889195\n3.889195 0.000000 3.889195\n3.889195 3.889195 0.000000\nLi Ac Si\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.750000 0.750000 0.750000 Ac\n0.250000 0.250000 0.250000 Ac\n0.000000 0.000000 0.000000 Si\n",
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{
"id": "mp-1068653",
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"formula_full": "Ca1 Si3 Ir1",
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{
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"structure_string": "Mg1 Fe10 O16 F4\n1.0\n-4.844182 -0.003639 0.013352\n0.031273 9.363857 -9.014843\n0.005902 -4.675477 -2.997816\nMg Fe O F\n1 10 16 4\ndirect\n0.494744 0.704404 0.403466 Mg\n0.499143 0.999267 0.486211 Fe\n0.476930 0.405214 0.312234 Fe\n0.477279 0.207637 0.884771 Fe\n0.520184 0.592407 0.742723 Fe\n0.533622 0.815070 0.053626 Fe\n0.975381 0.389079 0.802738 Fe\n0.999410 0.811113 0.613033 Fe\n0.017133 0.196369 0.407836 Fe\n0.976029 0.584054 0.238488 Fe\n0.033238 0.006131 0.003200 Fe\n0.806566 0.250781 0.708051 O\n0.839537 0.874235 0.924809 O\n0.829232 0.663780 0.551682 O\n0.831247 0.060392 0.312825 O\n0.795251 0.452668 0.124514 O\n0.677815 0.455341 0.628780 O\n0.662984 0.667141 0.060980 O\n0.665904 0.851792 0.408290 O\n0.298765 0.344651 0.992490 O\n0.338827 0.744777 0.754768 O\n0.321806 0.137151 0.572586 O\n0.332048 0.940975 0.161128 O\n0.327007 0.554736 0.395363 O\n0.187288 0.144030 0.078999 O\n0.191199 0.947864 0.675360 O\n0.181658 0.337194 0.484892 O\n0.689090 0.061743 0.820588 F\n0.680510 0.257980 0.214833 F\n0.167451 0.543255 0.893902 F\n0.158836 0.743563 0.263026 F\n",
"nsites": 31,
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"elements": [
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"density": 4.465497101025442,
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"volume": 340.1547089009885,
"volume_molar": 6.607933990898637,
"formula_full": "Mg1 Fe10 O16 F4",
"formula_reduced": "MgFe10(O4F)4",
"formula_anonymous": "AB4C10D16",
"energy": -225.56045754,
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"updated_at": "2021-11-28T01:35:52.302000Z",
"spacegroup": 1
},
{
"id": "mp-1233043",
"created_at": "2022-09-04T14:42:28.298684Z",
"structure_string": "La2 Mg1 Cr1 O6\n1.0\n4.823920 -0.007729 2.694368\n1.577681 4.558639 2.694368\n-0.010871 -0.007729 5.525370\nLa Mg Cr O\n2 1 1 6\ndirect\n0.751723 0.751723 0.751723 La\n0.248277 0.248277 0.248277 La\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Cr\n0.311219 0.764019 0.172805 O\n0.764019 0.172805 0.311219 O\n0.172805 0.311219 0.764019 O\n0.688781 0.235981 0.827195 O\n0.827195 0.688781 0.235981 O\n0.235981 0.827195 0.688781 O\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.08211904420143132,
"volume": 121.77443243823949,
"volume_molar": 7.333427731121882,
"formula_full": "La2 Mg1 Cr1 O6",
"formula_reduced": "La2MgCrO6",
"formula_anonymous": "ABC2D6",
"energy": -82.94066095999997,
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"updated_at": "2021-11-28T01:35:51.669000Z",
"spacegroup": 148
},
{
"id": "mp-1095110",
"created_at": "2022-09-04T14:42:40.123153Z",
"structure_string": "Ba2 Sm1 Mo1 O6\n1.0\n-3.063325 3.063325 4.256605\n3.063325 -3.063325 4.256605\n3.063325 3.063325 -4.256605\nBa Sm Mo O\n2 1 1 6\ndirect\n0.750000 0.250000 0.500000 Ba\n0.250000 0.750000 0.500000 Ba\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.000000 Mo\n0.728762 0.728762 0.000000 O\n0.271238 0.271238 0.000000 O\n0.247318 0.717528 0.964847 O\n0.752682 0.282472 0.035153 O\n0.282472 0.247318 0.529790 O\n0.717528 0.752682 0.470210 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 6.411945982386548,
"density_atomic": 0.06258791835582297,
"volume": 159.77524517029462,
"volume_molar": 9.621890163790244,
"formula_full": "Ba2 Sm1 Mo1 O6",
"formula_reduced": "Ba2SmMoO6",
"formula_anonymous": "ABC2D6",
"energy": -79.2697244,
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"updated_at": "2021-11-28T01:35:49.395000Z",
"spacegroup": 87
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{
"id": "mp-19203",
"created_at": "2022-09-04T14:42:28.302887Z",
"structure_string": "Ba4 Co8 Si8 O28\n1.0\n6.460293 3.676545 0.000000\n-6.460293 3.676545 0.000000\n0.000000 0.028924 13.925891\nBa Co Si O\n4 8 8 28\ndirect\n0.220253 0.181714 0.876817 Ba\n0.818286 0.779747 0.623183 Ba\n0.779747 0.818286 0.123183 Ba\n0.181714 0.220253 0.376817 Ba\n0.262106 0.800842 0.489965 Co\n0.199158 0.737894 0.010035 Co\n0.228017 0.771983 0.250000 Co\n0.800842 0.262106 0.989965 Co\n0.232524 0.767476 0.750000 Co\n0.767476 0.232524 0.250000 Co\n0.771983 0.228017 0.750000 Co\n0.737894 0.199158 0.510035 Co\n0.426048 0.211759 0.618584 Si\n0.788241 0.573952 0.881416 Si\n0.573952 0.788241 0.381416 Si\n0.211759 0.426048 0.118584 Si\n0.166255 0.411632 0.632575 Si\n0.588368 0.833746 0.867425 Si\n0.833745 0.588368 0.367425 Si\n0.411632 0.166254 0.132575 Si\n0.013010 0.238293 0.553712 O\n0.761707 0.986990 0.946288 O\n0.986990 0.761707 0.446288 O\n0.238293 0.013010 0.053712 O\n0.080747 0.352109 0.743606 O\n0.647891 0.919253 0.756394 O\n0.919253 0.647891 0.256394 O\n0.352109 0.080747 0.243606 O\n0.396435 0.421413 0.621887 O\n0.578587 0.603565 0.878113 O\n0.603565 0.578587 0.378113 O\n0.421413 0.396435 0.121887 O\n0.682073 0.317442 0.633577 O\n0.682558 0.317927 0.866423 O\n0.317927 0.682558 0.366423 O\n0.317442 0.682073 0.133577 O\n0.383836 0.110550 0.510726 O\n0.889450 0.616164 0.989274 O\n0.616164 0.889450 0.489274 O\n0.110550 0.383836 0.010726 O\n0.650192 0.207937 0.115177 O\n0.792063 0.349808 0.384823 O\n0.349808 0.792063 0.884823 O\n0.207937 0.650192 0.615177 O\n0.280953 0.050210 0.702067 O\n0.719047 0.949790 0.297933 O\n0.949790 0.719047 0.797933 O\n0.050210 0.280953 0.202067 O\n",
"nsites": 48,
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"formula_full": "Ba4 Co8 Si8 O28",
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"spacegroup": 15
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{
"id": "mp-33319",
"created_at": "2022-09-04T14:42:28.313062Z",
"structure_string": "Pr3 N1 F6\n1.0\n-4.026779 0.000000 0.000000\n-0.034663 -5.983093 0.000000\n1.784903 2.922138 6.279766\nPr N F\n3 1 6\ndirect\n0.041182 0.962742 0.000417 Pr\n0.661000 0.654695 0.308470 Pr\n0.320295 0.355872 0.692477 Pr\n0.554879 0.723900 0.000778 N\n0.192903 0.929953 0.354998 F\n0.702466 0.352921 0.488613 F\n0.126238 0.408429 0.252136 F\n0.495786 0.239745 0.994365 F\n0.125750 0.728630 0.643380 F\n0.831501 0.117113 0.712366 F\n",
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"volume": 151.2958479271473,
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"formula_full": "Pr3 N1 F6",
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"spacegroup": 1
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{
"id": "mp-1516890",
"created_at": "2022-09-04T14:42:28.341293Z",
"structure_string": "Na1 Pr1 Eu1 W1 O6\n1.0\n-0.000000 -4.075338 -4.075338\n4.075338 0.000000 -4.075338\n4.075338 -4.075338 0.000000\nNa Pr Eu W O\n1 1 1 1 6\ndirect\n-0.000000 0.000000 0.000000 Na\n0.250000 0.250000 0.250000 Pr\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 W\n0.737893 0.262107 0.262107 O\n0.262107 0.737893 0.737893 O\n0.737893 0.262107 0.737893 O\n0.262107 0.737893 0.262107 O\n0.737893 0.737893 0.262107 O\n0.262107 0.262107 0.737893 O\n",
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"formula_full": "Na1 Pr1 Eu1 W1 O6",
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"formula_anonymous": "ABCDE6",
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{
"id": "mp-776480",
"created_at": "2022-09-04T14:42:28.349920Z",
"structure_string": "Li4 Mn2 V2 P4 O16 F4\n1.0\n5.312183 0.000000 0.000000\n-2.559165 7.132228 0.000000\n-1.335774 -3.390052 9.877471\nLi Mn V P O F\n4 2 2 4 16 4\ndirect\n0.537459 0.620958 0.809765 Li\n0.034342 0.116917 0.306845 Li\n0.965658 0.883083 0.693155 Li\n0.462541 0.379042 0.190235 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.502018 0.052934 0.820927 P\n0.003306 0.558991 0.321617 P\n0.996694 0.441009 0.678383 P\n0.497982 0.947066 0.179073 P\n0.700674 0.944359 0.830895 O\n0.203400 0.450470 0.331768 O\n0.656544 0.280778 0.897300 O\n0.368329 0.013083 0.670833 O\n0.142104 0.782150 0.392844 O\n0.874807 0.512535 0.166358 O\n0.249075 0.967198 0.875363 O\n0.744904 0.465374 0.372431 O\n0.255096 0.534626 0.627569 O\n0.750925 0.032802 0.124637 O\n0.125193 0.487465 0.833642 O\n0.857896 0.217850 0.607156 O\n0.631671 0.986917 0.329167 O\n0.343456 0.719222 0.102700 O\n0.796600 0.549530 0.668232 O\n0.299326 0.055641 0.169105 O\n0.832546 0.677592 0.963000 F\n0.331997 0.212183 0.461791 F\n0.668003 0.787817 0.538209 F\n0.167454 0.322408 0.037000 F\n",
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"formula_full": "Li4 Mn2 V2 P4 O16 F4",
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{
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{
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{
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]
}