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{
"id": "mp-782062",
"created_at": "2022-09-04T14:39:49.235699Z",
"structure_string": "Y4 Nb8 N4 O20\n1.0\n5.294446 0.000000 0.000000\n0.034678 5.943408 0.000000\n0.182784 0.084463 15.042003\nY Nb N O\n4 8 4 20\ndirect\n0.250522 0.701823 0.001410 Y\n0.749478 0.298177 0.998590 Y\n0.749777 0.793482 0.497016 Y\n0.250223 0.206518 0.502984 Y\n0.720275 0.812818 0.162661 Nb\n0.232887 0.185087 0.169935 Nb\n0.216299 0.678239 0.334013 Nb\n0.747746 0.327445 0.337575 Nb\n0.252254 0.672555 0.662425 Nb\n0.783701 0.321761 0.665987 Nb\n0.767113 0.814913 0.830065 Nb\n0.279725 0.187182 0.837339 Nb\n0.608494 0.612175 0.082085 N\n0.034480 0.422186 0.402139 N\n0.965520 0.577814 0.597861 N\n0.391506 0.387825 0.917915 N\n0.102798 0.385116 0.085527 O\n0.037812 0.919491 0.101501 O\n0.536757 0.090838 0.100704 O\n0.395837 0.868737 0.242636 O\n0.916896 0.141713 0.247576 O\n0.400203 0.372624 0.255153 O\n0.903685 0.632348 0.256602 O\n0.531869 0.592597 0.397885 O\n0.103618 0.895172 0.416138 O\n0.601111 0.118045 0.419119 O\n0.398889 0.881955 0.580881 O\n0.896382 0.104828 0.583862 O\n0.468131 0.407403 0.602115 O\n0.599797 0.627376 0.744847 O\n0.096315 0.367652 0.743398 O\n0.083104 0.858287 0.752424 O\n0.604163 0.131263 0.757364 O\n0.463243 0.909162 0.899296 O\n0.962188 0.080509 0.898499 O\n0.897202 0.614884 0.914473 O\n",
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},
{
"id": "mp-756139",
"created_at": "2022-09-04T14:39:49.244343Z",
"structure_string": "Ag4 Br4 O16\n1.0\n8.669935 0.000000 0.000000\n0.000000 5.844422 0.000000\n0.000000 5.470160 7.407385\nAg Br O\n4 4 16\ndirect\n0.533438 0.914488 0.335222 Ag\n0.033438 0.085512 0.164778 Ag\n0.966562 0.914488 0.835222 Ag\n0.466562 0.085512 0.664778 Ag\n0.686245 0.404217 0.840339 Br\n0.186245 0.595783 0.659661 Br\n0.813755 0.404217 0.340339 Br\n0.313755 0.595783 0.159661 Br\n0.776233 0.727632 0.282766 O\n0.621807 0.436305 0.657012 O\n0.849374 0.211316 0.905409 O\n0.055195 0.755881 0.497614 O\n0.555195 0.244119 0.002386 O\n0.349374 0.788684 0.594591 O\n0.121807 0.563695 0.842988 O\n0.723767 0.727632 0.782766 O\n0.276233 0.272368 0.217234 O\n0.878193 0.436305 0.157012 O\n0.650626 0.211316 0.405409 O\n0.444805 0.755881 0.997614 O\n0.944805 0.244119 0.502386 O\n0.150626 0.788684 0.094591 O\n0.378193 0.563695 0.342988 O\n0.223767 0.272368 0.717234 O\n",
"nsites": 24,
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"elements": [
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"density": 4.455437927716362,
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"volume": 375.33781906314425,
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"formula_full": "Ag4 Br4 O16",
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},
{
"id": "mp-1223248",
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"structure_string": "La2 Sn4 Ru1\n1.0\n0.000047 -0.000645 4.690495\n4.759493 -0.006011 0.000006\n2.368639 8.568756 -0.001055\nLa Sn Ru\n2 4 1\ndirect\n0.249959 0.898654 0.205360 La\n0.750506 0.104899 0.794595 La\n0.250235 0.541591 0.913380 Sn\n0.750125 0.427167 0.149429 Sn\n0.250267 0.259312 0.477488 Sn\n0.749502 0.761577 0.478592 Sn\n0.249406 0.691800 0.611156 Ru\n",
"nsites": 7,
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"elements": [
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"volume": 191.35892845105,
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"formula_full": "La2 Sn4 Ru1",
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"energy": -39.28038376,
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},
{
"id": "mp-11572",
"created_at": "2022-09-04T14:39:48.586745Z",
"structure_string": "Ta1 Tc1\n1.0\n3.190821 0.000000 0.000000\n0.000000 3.190821 0.000000\n0.000000 0.000000 3.190821\nTa Tc\n1 1\ndirect\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 Tc\n",
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},
{
"id": "mp-676712",
"created_at": "2022-09-04T14:39:48.588650Z",
"structure_string": "Re12 Se12 Cl12\n1.0\n5.941406 -7.278058 0.000000\n5.941406 7.278058 0.000000\n0.000000 0.000000 11.023337\nRe Se Cl\n12 12 12\ndirect\n0.376477 0.623523 0.250000 Re\n0.313354 0.816312 0.094154 Re\n0.390715 0.893947 0.319292 Re\n0.623523 0.376477 0.750000 Re\n0.609285 0.106053 0.819292 Re\n0.686646 0.183688 0.594154 Re\n0.816312 0.313354 0.905846 Re\n0.893947 0.390715 0.680708 Re\n0.879049 0.120951 0.750000 Re\n0.106053 0.609285 0.180708 Re\n0.183688 0.686646 0.405846 Re\n0.120951 0.879049 0.250000 Re\n0.294154 0.552706 0.034279 Se\n0.447294 0.705846 0.465721 Se\n0.323891 0.073802 0.166645 Se\n0.552706 0.294154 0.965721 Se\n0.705846 0.447294 0.534279 Se\n0.676109 0.926198 0.666645 Se\n0.926198 0.676109 0.333355 Se\n0.795728 0.052661 0.965373 Se\n0.947339 0.204272 0.534627 Se\n0.073802 0.323891 0.833355 Se\n0.052661 0.795728 0.034627 Se\n0.204272 0.947339 0.465373 Se\n0.461157 0.538843 0.750000 Cl\n0.433724 0.183553 0.668874 Cl\n0.407691 0.902531 0.889386 Cl\n0.538843 0.461157 0.250000 Cl\n0.592309 0.097469 0.389386 Cl\n0.566276 0.816447 0.168874 Cl\n0.816447 0.566276 0.831126 Cl\n0.902531 0.407691 0.110614 Cl\n0.955848 0.044151 0.250000 Cl\n0.097469 0.592309 0.610614 Cl\n0.044151 0.955848 0.750000 Cl\n0.183553 0.433724 0.331126 Cl\n",
"nsites": 36,
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"elements": [
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"Se",
"Cl"
],
"chemical_system": "Cl-Re-Se",
"density": 6.283482226466428,
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"volume": 953.3400166525495,
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"formula_full": "Re12 Se12 Cl12",
"formula_reduced": "ReSeCl",
"formula_anonymous": "ABC",
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"spacegroup": 20
},
{
"id": "mp-28787",
"created_at": "2022-09-04T14:39:49.260543Z",
"structure_string": "Zn12 B6 Ir12\n1.0\n1.419152 -13.392750 0.000000\n1.419152 13.392750 0.000000\n0.000000 0.000000 10.293983\nZn B Ir\n12 6 12\ndirect\n0.088643 0.911357 0.119805 Zn\n0.911357 0.088643 0.880195 Zn\n0.911357 0.088643 0.619805 Zn\n0.088643 0.911357 0.380195 Zn\n0.239172 0.760828 0.610927 Zn\n0.760828 0.239172 0.389073 Zn\n0.000000 0.000000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.819705 0.180295 0.750000 Zn\n0.180295 0.819705 0.250000 Zn\n0.239172 0.760828 0.889073 Zn\n0.760828 0.239172 0.110927 Zn\n0.138513 0.861487 0.606325 B\n0.861487 0.138513 0.393675 B\n0.861487 0.138513 0.106325 B\n0.138513 0.861487 0.893675 B\n0.958912 0.041088 0.250000 B\n0.041088 0.958912 0.750000 B\n0.331441 0.668559 0.530593 Ir\n0.668559 0.331441 0.469407 Ir\n0.668559 0.331441 0.030593 Ir\n0.331441 0.668559 0.969407 Ir\n0.519139 0.480861 0.250000 Ir\n0.480861 0.519139 0.750000 Ir\n0.328701 0.671299 0.250000 Ir\n0.671299 0.328701 0.750000 Ir\n0.574692 0.425308 0.609145 Ir\n0.425308 0.574692 0.390855 Ir\n0.425308 0.574692 0.109145 Ir\n0.574692 0.425308 0.890855 Ir\n",
"nsites": 30,
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"elements": [
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],
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"density": 13.394483980871811,
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"volume": 391.30204533759377,
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"formula_full": "Zn12 B6 Ir12",
"formula_reduced": "Zn2BIr2",
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"spacegroup": 63
},
{
"id": "mp-22975",
"created_at": "2022-09-04T14:39:48.590553Z",
"structure_string": "Rb2 Te1 Cl6\n1.0\n0.000000 5.258908 5.258908\n5.258908 0.000000 5.258908\n5.258908 5.258908 0.000000\nRb Te Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Te\n0.756070 0.243930 0.756070 Cl\n0.243930 0.243930 0.756070 Cl\n0.756070 0.756070 0.243930 Cl\n0.243930 0.756070 0.243930 Cl\n0.243930 0.756070 0.756070 Cl\n0.756070 0.243930 0.243930 Cl\n",
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],
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"formula_full": "Rb2 Te1 Cl6",
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"spacegroup": 225
},
{
"id": "mp-1214969",
"created_at": "2022-09-04T14:39:48.170375Z",
"structure_string": "Ba8 Ho4 V12 O44\n1.0\n0.000000 -7.765575 0.000000\n-12.122134 0.000000 2.834509\n0.016101 0.000000 -11.349444\nBa Ho V O\n8 4 12 44\ndirect\n0.274699 0.771985 0.942869 Ba\n0.725301 0.228015 0.057131 Ba\n0.774699 0.228015 0.557131 Ba\n0.225301 0.771985 0.442869 Ba\n0.747642 0.554469 0.889451 Ba\n0.252358 0.445531 0.110549 Ba\n0.247642 0.445531 0.610549 Ba\n0.752358 0.554469 0.389451 Ba\n0.499836 0.997615 0.719409 Ho\n0.500164 0.002385 0.280591 Ho\n0.999836 0.002385 0.780591 Ho\n0.000164 0.997615 0.219409 Ho\n0.755473 0.907318 0.976724 V\n0.244527 0.092682 0.023276 V\n0.255473 0.092682 0.523276 V\n0.744527 0.907318 0.476724 V\n0.518997 0.685515 0.673449 V\n0.481003 0.314485 0.326551 V\n0.018997 0.314485 0.826551 V\n0.981003 0.685515 0.173449 V\n0.981516 0.689251 0.672039 V\n0.018484 0.310749 0.327961 V\n0.481516 0.310749 0.827961 V\n0.518484 0.689251 0.172039 V\n0.446022 0.820856 0.717295 O\n0.553978 0.179144 0.282705 O\n0.946022 0.179144 0.782705 O\n0.053978 0.820856 0.217295 O\n0.549228 0.174518 0.804442 O\n0.450772 0.825482 0.195558 O\n0.049228 0.825482 0.695558 O\n0.950772 0.174518 0.304442 O\n0.750470 0.665599 0.667252 O\n0.249530 0.334401 0.332748 O\n0.250470 0.334401 0.832748 O\n0.749530 0.665599 0.167252 O\n0.944381 0.374670 0.966603 O\n0.055619 0.625330 0.033397 O\n0.444381 0.625330 0.533397 O\n0.555619 0.374670 0.466603 O\n0.939641 0.390023 0.730641 O\n0.060359 0.609977 0.269359 O\n0.439641 0.609977 0.769359 O\n0.560359 0.390023 0.230641 O\n0.783692 0.987535 0.626326 O\n0.216308 0.012465 0.373674 O\n0.283692 0.012465 0.873674 O\n0.716308 0.987535 0.126326 O\n0.973811 0.884075 0.974704 O\n0.026189 0.115925 0.025296 O\n0.473811 0.115925 0.525296 O\n0.526189 0.884075 0.474704 O\n0.642320 0.787040 0.946568 O\n0.357680 0.212960 0.053432 O\n0.142320 0.212960 0.553432 O\n0.857680 0.787040 0.446568 O\n0.720344 0.983844 0.863111 O\n0.279656 0.016156 0.136889 O\n0.220344 0.016156 0.636889 O\n0.779656 0.983844 0.363111 O\n0.558807 0.369496 0.717940 O\n0.441193 0.630504 0.282060 O\n0.058807 0.630504 0.782060 O\n0.941193 0.369496 0.217940 O\n0.563695 0.385477 0.961133 O\n0.436305 0.614523 0.038867 O\n0.063695 0.614523 0.538867 O\n0.936305 0.385477 0.461133 O\n",
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"formula_full": "Ba8 Ho4 V12 O44",
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"energy": -564.7399570900001,
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"spacegroup": 14
},
{
"id": "mp-1233340",
"created_at": "2022-09-04T14:39:49.295736Z",
"structure_string": "Sr2 Mg1 Ti6 N2 O11\n1.0\n0.000201 3.932053 0.000420\n-7.380191 1.965593 -0.015835\n-1.455999 -0.001521 9.530404\nSr Mg Ti N O\n2 1 6 2 11\ndirect\n0.533602 0.928920 0.840706 Sr\n0.512336 0.976560 0.480689 Sr\n0.944616 0.113239 0.193541 Mg\n0.130947 0.734955 0.074917 Ti\n0.178087 0.641836 0.409751 Ti\n0.231143 0.534563 0.736442 Ti\n0.750921 0.495125 0.224442 Ti\n0.831215 0.335742 0.558938 Ti\n0.862079 0.272487 0.910356 Ti\n0.227310 0.542380 0.235704 N\n0.818542 0.360205 0.073174 N\n0.055788 0.887231 0.319494 O\n0.125488 0.745463 0.603256 O\n0.157810 0.681088 0.891711 O\n0.623564 0.749763 0.095556 O\n0.690909 0.615923 0.427634 O\n0.758880 0.479059 0.741710 O\n0.303302 0.391361 0.547872 O\n0.362322 0.272125 0.857372 O\n0.873577 0.251110 0.368693 O\n0.943687 0.110986 0.661892 O\n0.991202 0.014892 0.000847 O\n",
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"formula_full": "Sr2 Mg1 Ti6 N2 O11",
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