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{
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"results": [
{
"id": "mp-1205382",
"created_at": "2022-09-04T14:43:49.822199Z",
"structure_string": "Ba6 Y2 Ir4 O18\n1.0\n2.978206 -5.158404 0.000000\n2.978206 5.158404 0.000000\n0.000000 0.000000 14.727692\nBa Y Ir O\n6 2 4 18\ndirect\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.333333 0.666667 0.593181 Ba\n0.666667 0.333333 0.406819 Ba\n0.666667 0.333333 0.093181 Ba\n0.333333 0.666667 0.906819 Ba\n0.000000 0.000000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.333333 0.666667 0.335826 Ir\n0.666667 0.333333 0.664174 Ir\n0.666667 0.333333 0.835826 Ir\n0.333333 0.666667 0.164174 Ir\n0.490547 0.509453 0.250000 O\n0.490547 0.981095 0.250000 O\n0.018905 0.509453 0.250000 O\n0.509453 0.490547 0.750000 O\n0.509453 0.018905 0.750000 O\n0.981095 0.490547 0.750000 O\n0.176316 0.823684 0.086987 O\n0.176316 0.352633 0.086987 O\n0.647367 0.823684 0.086987 O\n0.823684 0.176316 0.913013 O\n0.823684 0.647367 0.913013 O\n0.352633 0.176316 0.913013 O\n0.823684 0.176316 0.586987 O\n0.823684 0.647367 0.586987 O\n0.352633 0.176316 0.586987 O\n0.176316 0.823684 0.413013 O\n0.176316 0.352633 0.413013 O\n0.647367 0.823684 0.413013 O\n",
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"formula_full": "Ba6 Y2 Ir4 O18",
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},
{
"id": "mp-1191023",
"created_at": "2022-09-04T14:43:36.984903Z",
"structure_string": "Bi3 Te4 Cl5 O10\n1.0\n2.054593 7.769598 0.000000\n-2.054593 7.769598 0.000000\n0.000000 1.881343 13.459400\nBi Te Cl O\n3 4 5 10\ndirect\n0.000000 0.000000 0.000000 Bi\n0.783993 0.783993 0.803995 Bi\n0.216007 0.216007 0.196005 Bi\n0.162097 0.162097 0.494918 Te\n0.837903 0.837903 0.505082 Te\n0.472829 0.472829 0.770364 Te\n0.527171 0.527171 0.229636 Te\n0.150023 0.150023 0.727336 Cl\n0.849977 0.849977 0.272664 Cl\n0.500000 0.500000 0.500000 Cl\n0.174806 0.174806 0.975566 Cl\n0.825194 0.825194 0.024434 Cl\n0.292365 0.292365 0.500587 O\n0.707635 0.707635 0.499413 O\n0.166840 0.166840 0.358038 O\n0.833160 0.833160 0.641962 O\n0.346562 0.346562 0.796480 O\n0.653438 0.653438 0.203520 O\n0.504226 0.504226 0.900744 O\n0.495774 0.495774 0.099256 O\n0.061385 0.061385 0.201379 O\n0.938615 0.938615 0.798621 O\n",
"nsites": 22,
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"elements": [
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"Cl",
"O"
],
"chemical_system": "Bi-Cl-O-Te",
"density": 5.698274114714106,
"density_atomic": 0.051196778220570845,
"volume": 429.7145399504926,
"volume_molar": 11.762733846365956,
"formula_full": "Bi3 Te4 Cl5 O10",
"formula_reduced": "Bi3Te4(ClO2)5",
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"energy": -116.63130689,
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"updated_at": "2021-11-28T01:36:14.644000Z",
"spacegroup": 12
},
{
"id": "mp-557562",
"created_at": "2022-09-04T14:43:36.988789Z",
"structure_string": "Ti3 H24 C12 N3 O30\n1.0\n4.486264 -7.770438 0.000000\n4.486264 7.770438 0.000000\n0.000000 0.000000 11.018952\nTi H C N O\n3 24 12 3 30\ndirect\n0.000000 0.500000 0.833333 Ti\n0.500000 0.500000 0.166667 Ti\n0.500000 0.000000 0.500000 Ti\n0.895387 0.974828 0.112296 H\n0.898786 0.638603 0.319860 H\n0.104613 0.079441 0.554371 H\n0.101214 0.739817 0.346807 H\n0.361397 0.101214 0.013474 H\n0.920559 0.025172 0.887704 H\n0.974828 0.079441 0.445629 H\n0.104613 0.025172 0.112296 H\n0.895387 0.920559 0.554371 H\n0.101214 0.361397 0.319860 H\n0.025172 0.104613 0.221037 H\n0.361397 0.260183 0.653193 H\n0.638603 0.898786 0.013474 H\n0.739817 0.101214 0.986526 H\n0.638603 0.739817 0.653193 H\n0.079441 0.104613 0.778963 H\n0.025172 0.920559 0.445629 H\n0.974828 0.895387 0.221037 H\n0.260183 0.361397 0.680140 H\n0.260183 0.898786 0.986526 H\n0.920559 0.895387 0.778963 H\n0.739817 0.638603 0.680140 H\n0.898786 0.260183 0.346807 H\n0.079441 0.974828 0.887704 H\n0.428594 0.214297 0.333333 C\n0.310689 0.621378 0.000000 C\n0.571406 0.785703 0.333333 C\n0.785703 0.214297 0.666667 C\n0.378622 0.689311 0.333333 C\n0.689311 0.310689 0.666667 C\n0.214297 0.785703 0.666667 C\n0.310689 0.689311 0.666667 C\n0.621378 0.310689 0.333333 C\n0.214297 0.428594 0.000000 C\n0.689311 0.378622 0.000000 C\n0.785703 0.571406 0.000000 C\n0.000000 0.000000 0.833333 N\n0.000000 0.000000 0.166667 N\n0.000000 0.000000 0.500000 N\n0.692286 0.239999 0.391352 O\n0.547713 0.239999 0.608648 O\n0.077289 0.722732 0.729339 O\n0.000000 0.753388 0.333333 O\n0.307714 0.547713 0.275315 O\n0.760001 0.307714 0.941982 O\n0.722732 0.645443 0.062672 O\n0.452287 0.692286 0.058018 O\n0.753388 0.000000 0.000000 O\n0.922711 0.645443 0.937328 O\n0.760001 0.452287 0.724685 O\n0.645443 0.722732 0.270661 O\n0.277268 0.922711 0.603994 O\n0.277268 0.354557 0.062672 O\n0.354557 0.077289 0.396006 O\n0.692286 0.452287 0.275315 O\n0.753388 0.753388 0.666667 O\n0.452287 0.760001 0.608648 O\n0.000000 0.246612 0.333333 O\n0.246612 0.000000 0.000000 O\n0.922711 0.277268 0.729339 O\n0.354557 0.277268 0.270661 O\n0.722732 0.077289 0.603994 O\n0.239999 0.692286 0.941982 O\n0.239999 0.547713 0.724685 O\n0.246612 0.246612 0.666667 O\n0.077289 0.354557 0.937328 O\n0.547713 0.307714 0.058018 O\n0.307714 0.760001 0.391352 O\n0.645443 0.922711 0.396006 O\n",
"nsites": 72,
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"elements": [
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"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Ti",
"density": 1.8024944945116554,
"density_atomic": 0.09371991441927228,
"volume": 768.2465401952409,
"volume_molar": 6.425678893664915,
"formula_full": "Ti3 H24 C12 N3 O30",
"formula_reduced": "TiH8C4NO10",
"formula_anonymous": "ABC4D8E10",
"energy": -495.09030822,
"energy_per_atom": -6.876254280833333,
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"band_gap": 0.0188999999999999,
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"updated_at": "2021-11-28T01:36:22.194000Z",
"spacegroup": 181
},
{
"id": "mp-510459",
"created_at": "2022-09-04T14:43:53.045217Z",
"structure_string": "Mn2 V2 Cu2 O8\n1.0\n5.335354 0.038723 -0.000010\n-2.081919 4.912533 0.000018\n-0.000012 0.000018 6.438369\nMn V Cu O\n2 2 2 8\ndirect\n0.000003 0.000004 0.499998 Mn\n0.999998 0.000000 0.999998 Mn\n0.360933 0.639066 0.750002 V\n0.639065 0.360933 0.249999 V\n0.676285 0.323720 0.749999 Cu\n0.323716 0.676285 0.249999 Cu\n0.247106 0.752892 0.970428 O\n0.752893 0.247103 0.470428 O\n0.752895 0.247105 0.029575 O\n0.247106 0.752895 0.529572 O\n0.233528 0.274447 0.750002 O\n0.766473 0.725551 0.250000 O\n0.725552 0.766472 0.750002 O\n0.274448 0.233527 0.249999 O\n",
"nsites": 14,
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"elements": [
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"V",
"Cu",
"O"
],
"chemical_system": "Cu-Mn-O-V",
"density": 4.579780393842035,
"density_atomic": 0.08270841151504167,
"volume": 169.2693614053258,
"volume_molar": 7.281170862415596,
"formula_full": "Mn2 V2 Cu2 O8",
"formula_reduced": "MnVCuO4",
"formula_anonymous": "ABCD4",
"energy": -111.257617,
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"total_magnetization": 1.1e-06,
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"updated_at": "2021-11-28T01:36:24.047000Z",
"spacegroup": 63
},
{
"id": "mp-1079449",
"created_at": "2022-09-04T14:43:36.993997Z",
"structure_string": "Nd2 Si4 Ir4\n1.0\n4.190438 0.000000 0.000000\n0.000000 4.190438 0.000000\n0.000000 0.000000 9.919769\nNd Si Ir\n2 4 4\ndirect\n0.000000 0.500000 0.256087 Nd\n0.500000 0.000000 0.743913 Nd\n0.000000 0.000000 0.500000 Si\n0.500000 0.500000 0.500000 Si\n0.000000 0.500000 0.870520 Si\n0.500000 0.000000 0.129480 Si\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.000000 Ir\n0.000000 0.500000 0.626452 Ir\n0.500000 0.000000 0.373548 Ir\n",
"nsites": 10,
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"elements": [
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],
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"density": 11.150669966714547,
"density_atomic": 0.057408949803166846,
"volume": 174.18886836087657,
"volume_molar": 10.489898840943091,
"formula_full": "Nd2 Si4 Ir4",
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"energy": -76.72284997999999,
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"spacegroup": 129
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{
"id": "mp-27679",
"created_at": "2022-09-04T14:43:51.711161Z",
"structure_string": "La2 Br2\n1.0\n10.701248 -2.066045 0.000000\n10.701248 2.066045 0.000000\n10.302365 0.000000 3.556194\nLa Br\n2 2\ndirect\n0.880107 0.880107 0.880107 La\n0.119893 0.119893 0.119893 La\n0.607426 0.607426 0.607426 Br\n0.392574 0.392574 0.392574 Br\n",
"nsites": 4,
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"elements": [
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"spacegroup": 166
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{
"id": "mp-2149",
"created_at": "2022-09-04T14:43:37.013808Z",
"structure_string": "Np2 Ir4\n1.0\n0.000000 3.740235 3.740235\n3.740235 0.000000 3.740235\n3.740235 3.740235 0.000000\nNp Ir\n2 4\ndirect\n0.750000 0.750000 0.750000 Np\n0.500000 0.500000 0.500000 Np\n0.125000 0.625000 0.125000 Ir\n0.125000 0.125000 0.625000 Ir\n0.625000 0.125000 0.125000 Ir\n0.125000 0.125000 0.125000 Ir\n",
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"formula_full": "Np2 Ir4",
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"energy": -63.91044498,
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{
"id": "mp-510305",
"created_at": "2022-09-04T14:43:40.916575Z",
"structure_string": "Mn4 V4 Sb4 O24\n1.0\n4.736057 0.000000 0.000000\n0.000000 5.033750 0.000000\n0.000000 0.000000 17.456110\nMn V Sb O\n4 4 4 24\ndirect\n0.500000 0.250000 0.058352 Mn\n0.500000 0.750000 0.941648 Mn\n0.000000 0.750000 0.441648 Mn\n0.000000 0.250000 0.558352 Mn\n0.000000 0.250000 0.897400 V\n0.500000 0.750000 0.602600 V\n0.000000 0.750000 0.102600 V\n0.500000 0.250000 0.397400 V\n0.000000 0.750000 0.781049 Sb\n0.000000 0.250000 0.218951 Sb\n0.500000 0.250000 0.718951 Sb\n0.500000 0.750000 0.281049 Sb\n0.244250 0.424379 0.795266 O\n0.744250 0.075621 0.295266 O\n0.796268 0.557660 0.866394 O\n0.703732 0.057660 0.633606 O\n0.755750 0.575621 0.204734 O\n0.203732 0.942340 0.866394 O\n0.703732 0.557660 0.366394 O\n0.296268 0.942340 0.366394 O\n0.749267 0.612197 0.043213 O\n0.750733 0.112197 0.456787 O\n0.250733 0.387803 0.956787 O\n0.250733 0.887803 0.043213 O\n0.750733 0.612197 0.543213 O\n0.203732 0.442340 0.133606 O\n0.296268 0.442340 0.633606 O\n0.749267 0.112197 0.956787 O\n0.255750 0.924379 0.704734 O\n0.244250 0.924379 0.204734 O\n0.249267 0.887803 0.543213 O\n0.796268 0.057660 0.133606 O\n0.249267 0.387803 0.456787 O\n0.755750 0.075621 0.795266 O\n0.744250 0.575621 0.704734 O\n0.255750 0.424379 0.295266 O\n",
"nsites": 36,
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"elements": [
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"density": 5.16546956027896,
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"formula_full": "Mn4 V4 Sb4 O24",
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"energy": -285.57657562,
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"spacegroup": 60
},
{
"id": "mp-705116",
"created_at": "2022-09-04T14:43:49.843374Z",
"structure_string": "Sr8 Mn4 Mo4 O24\n1.0\n8.096076 0.000000 0.000000\n0.000000 8.096076 0.000000\n0.000000 0.000000 8.162436\nSr Mn Mo O\n8 4 4 24\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.000000 0.012742 Sr\n0.000000 0.500000 0.487258 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.000000 0.500000 0.987258 Sr\n0.500000 0.500000 0.500000 Sr\n0.500000 0.000000 0.512742 Sr\n0.250000 0.750000 0.250000 Mn\n0.750000 0.750000 0.750000 Mn\n0.750000 0.250000 0.250000 Mn\n0.250000 0.250000 0.750000 Mn\n0.250000 0.250000 0.250000 Mo\n0.750000 0.750000 0.250000 Mo\n0.250000 0.750000 0.750000 Mo\n0.750000 0.250000 0.750000 Mo\n0.486139 0.292910 0.228467 O\n0.727542 0.269505 0.512804 O\n0.013861 0.207090 0.271533 O\n0.292910 0.513861 0.771533 O\n0.203860 0.485996 0.231809 O\n0.513861 0.707090 0.228467 O\n0.769505 0.772458 0.012804 O\n0.792910 0.013861 0.728467 O\n0.296140 0.014004 0.268191 O\n0.772458 0.230495 0.987196 O\n0.796140 0.514004 0.231809 O\n0.986139 0.792910 0.271533 O\n0.014004 0.703860 0.731809 O\n0.514004 0.203860 0.768191 O\n0.230495 0.227542 0.012804 O\n0.730495 0.727542 0.487196 O\n0.703860 0.985996 0.268191 O\n0.485996 0.796140 0.768191 O\n0.707090 0.486139 0.771533 O\n0.985996 0.296140 0.731809 O\n0.272458 0.730495 0.512804 O\n0.207090 0.986139 0.728467 O\n0.227542 0.769505 0.987196 O\n0.269505 0.272458 0.487196 O\n",
"nsites": 40,
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"elements": [
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"volume": 535.0186753817643,
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"formula_full": "Sr8 Mn4 Mo4 O24",
"formula_reduced": "Sr2MnMoO6",
"formula_anonymous": "ABC2D6",
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{
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{
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{
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"structure_string": "Ga2 P2 H8 N2 O10\n1.0\n4.537036 0.000000 -0.644639\n0.000000 6.225755 0.000000\n-0.037610 0.000000 8.553126\nGa P H N O\n2 2 8 2 10\ndirect\n0.000000 0.500000 0.000000 Ga\n0.000000 0.000000 0.000000 Ga\n0.578330 0.250000 0.206651 P\n0.421670 0.750000 0.793349 P\n0.161913 0.118149 0.658749 H\n0.838087 0.618149 0.341251 H\n0.838087 0.881851 0.341251 H\n0.161913 0.381851 0.658749 H\n0.272112 0.250000 0.501717 H\n0.727888 0.750000 0.498283 H\n0.905948 0.250000 0.526735 H\n0.094052 0.750000 0.473265 H\n0.122697 0.250000 0.583570 N\n0.877303 0.750000 0.416430 N\n0.825310 0.250000 0.878879 O\n0.174690 0.750000 0.121121 O\n0.551139 0.250000 0.381814 O\n0.448861 0.750000 0.618186 O\n0.743672 0.456124 0.163987 O\n0.256328 0.956124 0.836013 O\n0.256328 0.543876 0.836013 O\n0.743672 0.043876 0.163987 O\n0.265874 0.250000 0.101283 O\n0.734126 0.750000 0.898717 O\n",
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]
}