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{
"id": "mp-1026414",
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"structure_string": "Mg14 Ti1 Sb1\n1.0\n6.388621 0.059054 0.000000\n-3.143168 5.444126 0.000000\n0.000000 0.000000 10.349835\nMg Ti Sb\n14 1 1\ndirect\n0.166622 0.333310 0.625000 Mg\n0.166379 0.833189 0.625000 Mg\n0.667571 0.332256 0.125000 Mg\n0.666212 0.333349 0.625000 Mg\n0.667571 0.835314 0.125000 Mg\n0.666212 0.832862 0.625000 Mg\n0.333043 0.169905 0.374439 Mg\n0.333043 0.169905 0.875561 Mg\n0.333043 0.663139 0.374439 Mg\n0.333043 0.663139 0.875561 Mg\n0.836725 0.168363 0.373852 Mg\n0.836725 0.168363 0.876148 Mg\n0.831195 0.665598 0.376515 Mg\n0.831195 0.665598 0.873485 Mg\n0.167091 0.333545 0.125000 Ti\n0.164331 0.832165 0.125000 Sb\n",
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{
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"structure_string": "Gd4 Mn2 S8\n1.0\n-4.092852 4.092852 4.328512\n4.092852 -4.092852 4.328512\n4.092852 4.092852 -4.328512\nGd Mn S\n4 2 8\ndirect\n0.506699 0.125000 0.881699 Gd\n0.375000 0.493301 0.618301 Gd\n0.243301 0.625000 0.118301 Gd\n0.875000 0.756699 0.381699 Gd\n0.000000 0.000000 0.000000 Mn\n0.750000 0.250000 0.500000 Mn\n0.992714 0.361073 0.232530 S\n0.239816 0.007286 0.368359 S\n0.111073 0.242714 0.732530 S\n0.757286 0.489816 0.868359 S\n0.510184 0.378543 0.267470 S\n0.621457 0.888927 0.131641 S\n0.128543 0.760184 0.767470 S\n0.638927 0.871457 0.631641 S\n",
"nsites": 14,
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"density": 5.698943214475815,
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"volume": 290.03519283845355,
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"formula_full": "Gd4 Mn2 S8",
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"spacegroup": 122
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{
"id": "mp-15792",
"created_at": "2022-09-04T14:41:30.050355Z",
"structure_string": "Li1 Gd1 Se2\n1.0\n6.608089 -2.059068 0.000000\n6.608089 2.059068 0.000000\n5.966488 0.000000 3.508223\nLi Gd Se\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Gd\n0.248453 0.248453 0.248453 Se\n0.751547 0.751547 0.751547 Se\n",
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"density_atomic": 0.04189828352822352,
"volume": 95.46930478203289,
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"formula_full": "Li1 Gd1 Se2",
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"formula_anonymous": "ABC2",
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"spacegroup": 166
},
{
"id": "mp-1247526",
"created_at": "2022-09-04T14:41:29.709876Z",
"structure_string": "Ba1 Zn2 N2\n1.0\n3.665530 -0.000002 -0.000001\n-1.832766 3.174444 0.000000\n-0.000005 -0.000003 6.598978\nBa Zn N\n1 2 2\ndirect\n0.000000 0.000000 0.500000 Ba\n0.666668 0.333334 0.120078 Zn\n0.333332 0.666666 0.879922 Zn\n0.666665 0.333332 0.791133 N\n0.333335 0.666668 0.208867 N\n",
"nsites": 5,
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"density": 6.404602204425245,
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"volume": 76.78581392017654,
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"formula_full": "Ba1 Zn2 N2",
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"updated_at": "2021-11-28T01:35:24.452000Z",
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{
"id": "mp-1204360",
"created_at": "2022-09-04T14:41:30.005168Z",
"structure_string": "Pr6 Co18 P12\n1.0\n3.774579 0.000000 0.000000\n0.000000 10.680671 0.000000\n0.000000 0.000000 12.409733\nPr Co P\n6 18 12\ndirect\n0.000000 0.500000 0.521768 Pr\n0.500000 0.000000 0.478232 Pr\n0.500000 0.815980 0.206028 Pr\n0.500000 0.184020 0.206028 Pr\n0.000000 0.684020 0.793972 Pr\n0.000000 0.315980 0.793972 Pr\n0.500000 0.500000 0.157837 Co\n0.000000 0.000000 0.842163 Co\n0.500000 0.500000 0.705448 Co\n0.000000 0.000000 0.294552 Co\n0.000000 0.500000 0.987051 Co\n0.500000 0.000000 0.012949 Co\n0.500000 0.333485 0.996407 Co\n0.500000 0.666515 0.996407 Co\n0.000000 0.166515 0.003593 Co\n0.000000 0.833485 0.003593 Co\n0.500000 0.296815 0.430581 Co\n0.500000 0.703185 0.430581 Co\n0.000000 0.203185 0.569419 Co\n0.000000 0.796815 0.569419 Co\n0.500000 0.882421 0.710167 Co\n0.500000 0.117579 0.710167 Co\n0.000000 0.617579 0.289833 Co\n0.000000 0.382421 0.289833 Co\n0.500000 0.500000 0.887050 P\n0.000000 0.000000 0.112950 P\n0.500000 0.500000 0.338788 P\n0.000000 0.000000 0.661212 P\n0.500000 0.304682 0.613937 P\n0.500000 0.695318 0.613937 P\n0.000000 0.195318 0.386063 P\n0.000000 0.804682 0.386063 P\n0.500000 0.849287 0.895985 P\n0.500000 0.150713 0.895985 P\n0.000000 0.650713 0.104015 P\n0.000000 0.349287 0.104015 P\n",
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"chemical_system": "Co-P-Pr",
"density": 7.560659878905785,
"density_atomic": 0.07195699297685851,
"volume": 500.29883838500115,
"volume_molar": 8.369083407830466,
"formula_full": "Pr6 Co18 P12",
"formula_reduced": "PrCo3P2",
"formula_anonymous": "AB2C3",
"energy": -251.57335544,
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"updated_at": "2021-11-28T01:35:21.704000Z",
"spacegroup": 59
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{
"id": "mp-1106192",
"created_at": "2022-09-04T14:41:30.040588Z",
"structure_string": "Eu4 Zr4 Se12\n1.0\n3.971888 0.000000 0.000000\n0.000000 8.913961 0.000000\n0.000000 0.000000 14.467180\nEu Zr Se\n4 4 12\ndirect\n0.250000 0.437323 0.322205 Eu\n0.250000 0.937323 0.177795 Eu\n0.750000 0.562677 0.677795 Eu\n0.750000 0.062677 0.822205 Eu\n0.250000 0.170246 0.556586 Zr\n0.250000 0.670246 0.943414 Zr\n0.750000 0.829754 0.443414 Zr\n0.750000 0.329754 0.056586 Zr\n0.250000 0.021238 0.389806 Se\n0.250000 0.521238 0.110194 Se\n0.750000 0.978762 0.610194 Se\n0.750000 0.478762 0.889806 Se\n0.250000 0.156945 0.985311 Se\n0.250000 0.656945 0.514689 Se\n0.750000 0.843055 0.014689 Se\n0.750000 0.343055 0.485311 Se\n0.250000 0.293965 0.720567 Se\n0.250000 0.793965 0.779433 Se\n0.750000 0.706035 0.279433 Se\n0.750000 0.206035 0.220567 Se\n",
"nsites": 20,
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"elements": [
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],
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"density": 6.225299332672766,
"density_atomic": 0.03904616519685241,
"volume": 512.214193101151,
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"formula_full": "Eu4 Zr4 Se12",
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{
"id": "mp-1225289",
"created_at": "2022-09-04T14:41:30.060262Z",
"structure_string": "Dy2 Te1 S2\n1.0\n-2.103613 2.671108 6.793570\n2.103613 -2.671108 6.793570\n2.103613 2.671108 -6.793570\nDy Te S\n2 1 2\ndirect\n0.833989 0.333989 0.500000 Dy\n0.166011 0.666011 0.500000 Dy\n0.000000 0.000000 0.000000 Te\n0.706465 0.706465 0.000000 S\n0.293535 0.293535 0.000000 S\n",
"nsites": 5,
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"formula_full": "Dy2 Te1 S2",
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"spacegroup": 71
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{
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"created_at": "2022-09-04T14:41:29.718708Z",
"structure_string": "Dy4 In4 O12\n1.0\n5.521777 0.000000 0.000000\n0.000000 5.866607 0.000000\n0.000000 0.000000 8.191486\nDy In O\n4 4 12\ndirect\n0.021149 0.935015 0.750000 Dy\n0.478851 0.435015 0.750000 Dy\n0.521149 0.564985 0.250000 Dy\n0.978851 0.064985 0.250000 Dy\n0.000000 0.500000 0.000000 In\n0.000000 0.500000 0.500000 In\n0.500000 0.000000 0.000000 In\n0.500000 0.000000 0.500000 In\n0.145752 0.428145 0.250000 O\n0.183444 0.187022 0.573950 O\n0.183444 0.187022 0.926050 O\n0.316556 0.687022 0.573950 O\n0.316556 0.687022 0.926050 O\n0.354248 0.928145 0.250000 O\n0.645752 0.071855 0.750000 O\n0.683444 0.312978 0.073950 O\n0.683444 0.312978 0.426050 O\n0.816556 0.812978 0.073950 O\n0.816556 0.812978 0.426050 O\n0.854248 0.571855 0.750000 O\n",
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{
"id": "mp-1217437",
"created_at": "2022-09-04T14:41:29.719943Z",
"structure_string": "Te4 Pt4 Pb4\n1.0\n6.742692 0.000000 0.000000\n0.000000 6.742692 0.000000\n0.000000 0.000000 6.742692\nTe Pt Pb\n4 4 4\ndirect\n0.869530 0.130470 0.630470 Te\n0.130470 0.630470 0.869530 Te\n0.630470 0.869530 0.130470 Te\n0.369530 0.369530 0.369530 Te\n0.491386 0.508614 0.008614 Pt\n0.508614 0.008614 0.491386 Pt\n0.008614 0.491386 0.508614 Pt\n0.991386 0.991386 0.991386 Pt\n0.129938 0.870062 0.370062 Pb\n0.870062 0.370062 0.129938 Pb\n0.370062 0.129938 0.870062 Pb\n0.629938 0.629938 0.629938 Pb\n",
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"volume": 306.5490438486986,
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"formula_full": "Te4 Pt4 Pb4",
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{
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"structure_string": "Sn18 O8 F20\n1.0\n10.750272 0.000000 0.000000\n0.000000 10.750272 0.000000\n0.000000 0.000000 7.612930\nSn O F\n18 8 20\ndirect\n0.613511 0.257476 0.166516 Sn\n0.570504 0.352455 0.663071 Sn\n0.257476 0.386489 0.833484 Sn\n0.352455 0.429496 0.336929 Sn\n0.000000 0.500000 0.192692 Sn\n0.647545 0.570504 0.336929 Sn\n0.742524 0.613511 0.833484 Sn\n0.429496 0.647545 0.663071 Sn\n0.386489 0.742524 0.166516 Sn\n0.113511 0.757476 0.833484 Sn\n0.070504 0.852455 0.336929 Sn\n0.757476 0.886489 0.166516 Sn\n0.852455 0.929496 0.663071 Sn\n0.500000 0.000000 0.807308 Sn\n0.147545 0.070504 0.663071 Sn\n0.242524 0.113511 0.166516 Sn\n0.929496 0.147545 0.336929 Sn\n0.886489 0.242524 0.833484 Sn\n0.554670 0.381078 0.372235 O\n0.381078 0.445330 0.627765 O\n0.618922 0.554670 0.627765 O\n0.445330 0.618922 0.372235 O\n0.054670 0.881078 0.627765 O\n0.881078 0.945330 0.372235 O\n0.118922 0.054670 0.372235 O\n0.945330 0.118922 0.627765 O\n0.122198 0.285442 0.156984 F\n0.138047 0.308659 0.638948 F\n0.785442 0.377802 0.156984 F\n0.808658 0.361953 0.638948 F\n0.000000 0.500000 0.925813 F\n0.500000 0.500000 0.000000 F\n0.191341 0.638047 0.638948 F\n0.214558 0.622198 0.156984 F\n0.861953 0.691342 0.638948 F\n0.877802 0.714558 0.156984 F\n0.622198 0.785442 0.843016 F\n0.638047 0.808658 0.361052 F\n0.285442 0.877802 0.843016 F\n0.308659 0.861953 0.361052 F\n0.000000 0.000000 0.000000 F\n0.500000 0.000000 0.074187 F\n0.691342 0.138047 0.361052 F\n0.714558 0.122198 0.843016 F\n0.361953 0.191341 0.361052 F\n0.377802 0.214558 0.843016 F\n",
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{
"id": "mp-755240",
"created_at": "2022-09-04T14:41:29.736662Z",
"structure_string": "As4 Au4 O12\n1.0\n5.427481 6.359385 0.000000\n-5.427481 6.359385 0.000000\n0.000000 1.372924 4.985943\nAs Au O\n4 4 12\ndirect\n0.626852 0.797084 0.838086 As\n0.797084 0.626852 0.338086 As\n0.202916 0.373148 0.661914 As\n0.373148 0.202916 0.161914 As\n0.085571 0.914429 0.250000 Au\n0.726135 0.273865 0.250000 Au\n0.273865 0.726135 0.750000 Au\n0.914429 0.085571 0.750000 Au\n0.767948 0.924377 0.688880 O\n0.924377 0.767948 0.188880 O\n0.429862 0.878135 0.811512 O\n0.617917 0.692632 0.179341 O\n0.878135 0.429862 0.311512 O\n0.692632 0.617917 0.679341 O\n0.307368 0.382083 0.320659 O\n0.121865 0.570138 0.688488 O\n0.382083 0.307368 0.820659 O\n0.570138 0.121865 0.188488 O\n0.075623 0.232052 0.811120 O\n0.232052 0.075623 0.311120 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"As",
"Au",
"O"
],
"chemical_system": "As-Au-O",
"density": 6.173253171712357,
"density_atomic": 0.05810844594008875,
"volume": 344.1840454762892,
"volume_molar": 10.363623846022275,
"formula_full": "As4 Au4 O12",
"formula_reduced": "AsAuO3",
"formula_anonymous": "ABC3",
"energy": -112.65632092,
"energy_per_atom": -5.632816046,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.41232092,
"band_gap": 0.3576999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012271,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.037000Z",
"spacegroup": 15
},
{
"id": "mp-1246398",
"created_at": "2022-09-04T14:41:29.743681Z",
"structure_string": "Cd6 In4 N8\n1.0\n7.074749 -1.185087 -0.242931\n-6.524289 8.337254 0.000000\n-0.333869 -0.261268 5.923414\nCd In N\n6 4 8\ndirect\n0.227939 0.962926 0.091067 Cd\n0.772061 0.734987 0.408933 Cd\n0.772061 0.037074 0.908933 Cd\n0.227939 0.265013 0.591067 Cd\n0.000000 0.650623 0.750000 Cd\n0.000000 0.349377 0.250000 Cd\n0.574730 0.174919 0.631049 In\n0.425270 0.600188 0.868951 In\n0.425270 0.825081 0.368951 In\n0.574730 0.399812 0.131049 In\n0.203418 0.885611 0.484644 N\n0.796582 0.682193 0.015356 N\n0.796582 0.114389 0.515356 N\n0.203418 0.317807 0.984644 N\n0.623642 0.233012 0.002524 N\n0.376358 0.609370 0.497476 N\n0.376358 0.766988 0.997476 N\n0.623642 0.390630 0.502524 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Cd",
"In",
"N"
],
"chemical_system": "Cd-In-N",
"density": 6.838691815455091,
"density_atomic": 0.059504668785768655,
"volume": 302.49727235360973,
"volume_molar": 10.120450853497191,
"formula_full": "Cd6 In4 N8",
"formula_reduced": "Cd3(InN2)2",
"formula_anonymous": "A2B3C4",
"energy": -77.75551865,
"energy_per_atom": -4.319751036111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.86751865,
"band_gap": 0.1272999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.74e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.648000Z",
"spacegroup": 15
}
]
}