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{
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{
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{
"id": "mp-1217090",
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"structure_string": "Ti8 C5\n1.0\n19.453401 -1.547265 0.000000\n19.453401 1.547265 0.000000\n19.330336 0.000000 2.677114\nTi C\n8 5\ndirect\n0.312928 0.312928 0.312928 Ti\n0.561141 0.561141 0.561141 Ti\n0.061506 0.061506 0.061506 Ti\n0.811337 0.811337 0.811337 Ti\n0.938494 0.938494 0.938494 Ti\n0.188663 0.188663 0.188663 Ti\n0.687072 0.687072 0.687072 Ti\n0.438859 0.438859 0.438859 Ti\n0.623232 0.623232 0.623232 C\n0.874972 0.874972 0.874972 C\n0.376768 0.376768 0.376768 C\n0.125028 0.125028 0.125028 C\n0.000000 0.000000 0.000000 C\n",
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{
"id": "mp-1094958",
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"structure_string": "Hf1 Mg3\n1.0\n4.433376 0.000000 0.000000\n0.000000 4.433376 0.000000\n0.000000 0.000000 4.433376\nHf Mg\n1 3\ndirect\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n",
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{
"id": "mp-11100",
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"structure_string": "Yb1 In5 Rh1\n1.0\n4.687101 0.000000 0.000000\n0.000000 4.687101 0.000000\n0.000000 0.000000 7.554956\nYb In Rh\n1 5 1\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.000000 In\n0.500000 0.000000 0.300007 In\n0.000000 0.500000 0.300007 In\n0.500000 0.000000 0.699993 In\n0.000000 0.500000 0.699993 In\n0.000000 0.000000 0.500000 Rh\n",
"nsites": 7,
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"volume": 165.97419211734405,
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"formula_full": "Yb1 In5 Rh1",
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},
{
"id": "mp-27725",
"created_at": "2022-09-04T14:41:59.128052Z",
"structure_string": "Au4 I4\n1.0\n4.605302 0.000000 0.000000\n0.000000 4.605302 0.000000\n0.000000 0.000000 15.009214\nAu I\n4 4\ndirect\n0.750000 0.250000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n0.750000 0.750000 0.250000 Au\n0.250000 0.750000 0.750000 Au\n0.000000 0.500000 0.612669 I\n0.000000 0.500000 0.112669 I\n0.500000 0.000000 0.387331 I\n0.500000 0.000000 0.887331 I\n",
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"elements": [
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{
"id": "mp-727059",
"created_at": "2022-09-04T14:41:59.144345Z",
"structure_string": "Cd4 C8 Br16 N8\n1.0\n15.646405 0.000000 0.000000\n0.000000 9.203734 0.000000\n0.000000 0.975386 9.450089\nCd C Br N\n4 8 16 8\ndirect\n0.005333 0.029471 0.326241 Cd\n0.505333 0.470529 0.673759 Cd\n0.994667 0.970529 0.673759 Cd\n0.494667 0.529471 0.326241 Cd\n0.348622 0.874677 0.821311 C\n0.848622 0.625323 0.178689 C\n0.651378 0.125323 0.178689 C\n0.151378 0.374677 0.821311 C\n0.115010 0.729424 0.270278 C\n0.615010 0.770576 0.729722 C\n0.884990 0.270576 0.729722 C\n0.384990 0.229424 0.270278 C\n0.899842 0.166711 0.169890 Br\n0.399842 0.333289 0.830110 Br\n0.100158 0.833289 0.830110 Br\n0.600158 0.666711 0.169890 Br\n0.133416 0.219004 0.947461 Br\n0.633416 0.280996 0.052539 Br\n0.866584 0.780996 0.052539 Br\n0.366584 0.719004 0.947461 Br\n0.109830 0.150702 0.491619 Br\n0.609830 0.349298 0.508381 Br\n0.890170 0.849298 0.508381 Br\n0.390170 0.650702 0.491619 Br\n0.146138 0.546400 0.322064 Br\n0.646138 0.953600 0.677936 Br\n0.853862 0.453600 0.677936 Br\n0.353862 0.046400 0.322064 Br\n0.336514 0.969383 0.731842 N\n0.836514 0.530617 0.268158 N\n0.663486 0.030617 0.268158 N\n0.163486 0.469383 0.731842 N\n0.091365 0.848883 0.239785 N\n0.591365 0.651117 0.760215 N\n0.908635 0.151117 0.760215 N\n0.408635 0.348883 0.239785 N\n",
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"formula_full": "Cd4 C8 Br16 N8",
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{
"id": "mp-560541",
"created_at": "2022-09-04T14:41:59.110203Z",
"structure_string": "K3 Na3 Nb8 P5 O35\n1.0\n10.602270 -4.571167 0.000000\n10.602270 4.571167 0.000000\n8.631412 0.000000 7.668274\nK Na Nb P O\n3 3 8 5 35\ndirect\n0.000000 0.411618 0.588382 K\n0.411618 0.588382 0.000000 K\n0.588382 0.000000 0.411618 K\n0.714584 0.285416 0.500000 Na\n0.285416 0.500000 0.714584 Na\n0.500000 0.714584 0.285416 Na\n0.822291 0.298278 0.069748 Nb\n0.765886 0.765886 0.765886 Nb\n0.234114 0.234114 0.234114 Nb\n0.298278 0.069748 0.822291 Nb\n0.701722 0.177709 0.930252 Nb\n0.177709 0.930252 0.701722 Nb\n0.930252 0.701722 0.177709 Nb\n0.069748 0.822291 0.298278 Nb\n0.500000 0.057041 0.942959 P\n0.057041 0.942959 0.500000 P\n0.407457 0.407457 0.407457 P\n0.942959 0.500000 0.057041 P\n0.592543 0.592543 0.592543 P\n0.264223 0.565453 0.334419 O\n0.761747 0.238253 0.000000 O\n0.565453 0.334419 0.264223 O\n0.100825 0.751415 0.943329 O\n0.456455 0.456455 0.456455 O\n0.334419 0.264223 0.565453 O\n0.612160 0.868030 0.955295 O\n0.943329 0.100825 0.751415 O\n0.238253 0.000000 0.761747 O\n0.131970 0.387840 0.044705 O\n0.543545 0.543545 0.543545 O\n0.955295 0.612160 0.868030 O\n0.614587 0.153626 0.837259 O\n0.751415 0.943329 0.100825 O\n0.056671 0.248585 0.899175 O\n0.434547 0.735777 0.665581 O\n0.385413 0.162741 0.846374 O\n0.916795 0.728789 0.556607 O\n0.248585 0.899175 0.056671 O\n0.162741 0.846374 0.385413 O\n0.083205 0.443393 0.271211 O\n0.443393 0.271211 0.083205 O\n0.153626 0.837259 0.614587 O\n0.000000 0.761747 0.238253 O\n0.899175 0.056671 0.248585 O\n0.868030 0.955295 0.612160 O\n0.735777 0.665581 0.434547 O\n0.728789 0.556607 0.916795 O\n0.665581 0.434547 0.735777 O\n0.044705 0.131970 0.387840 O\n0.271211 0.083205 0.443393 O\n0.837259 0.614587 0.153626 O\n0.387840 0.044705 0.131970 O\n0.846374 0.385413 0.162741 O\n0.556607 0.916795 0.728789 O\n",
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{
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"structure_string": "P8 S4 N24\n1.0\n8.515656 0.000000 0.000000\n0.000000 12.077310 0.000000\n0.000000 2.566133 12.566455\nP S N\n8 4 24\ndirect\n0.554305 0.907083 0.276259 P\n0.445695 0.092917 0.723741 P\n0.054305 0.592917 0.723741 P\n0.945695 0.407083 0.276259 P\n0.479585 0.682962 0.214492 P\n0.520415 0.317038 0.785508 P\n0.979585 0.817038 0.785508 P\n0.020415 0.182962 0.214492 P\n0.817883 0.860359 0.680568 S\n0.182117 0.139641 0.319432 S\n0.317883 0.639641 0.319432 S\n0.682117 0.360359 0.680568 S\n0.830903 0.722869 0.427027 N\n0.169097 0.277131 0.572974 N\n0.330903 0.777131 0.572974 N\n0.669097 0.222869 0.427027 N\n0.932476 0.761304 0.378178 N\n0.067524 0.238696 0.621822 N\n0.432476 0.738696 0.621822 N\n0.567524 0.261304 0.378178 N\n0.570983 0.805403 0.217063 N\n0.429017 0.194597 0.782937 N\n0.070983 0.694597 0.782937 N\n0.929017 0.305403 0.217063 N\n0.318258 0.906231 0.979458 N\n0.681742 0.093769 0.020542 N\n0.818258 0.593769 0.020542 N\n0.181742 0.406231 0.979458 N\n0.839590 0.680515 0.034729 N\n0.160410 0.319485 0.965271 N\n0.339590 0.819485 0.965271 N\n0.660410 0.180515 0.034729 N\n0.562893 0.022435 0.303821 N\n0.437107 0.977565 0.696179 N\n0.062893 0.477565 0.696179 N\n0.937107 0.522435 0.303821 N\n",
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{
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"structure_string": "Na4 Ho2 P2 C2 O14\n1.0\n6.978276 0.000000 0.000000\n0.000000 5.240578 0.000000\n0.000000 0.153566 9.220533\nNa Ho P C O\n4 2 2 2 14\ndirect\n0.498539 0.232119 0.787913 Na\n0.001461 0.232119 0.787913 Na\n0.501461 0.767881 0.212087 Na\n0.998539 0.767881 0.212087 Na\n0.750000 0.776287 0.633454 Ho\n0.250000 0.223713 0.366546 Ho\n0.250000 0.705305 0.582336 P\n0.750000 0.294695 0.417664 P\n0.750000 0.732227 0.930024 C\n0.250000 0.267773 0.069976 C\n0.250000 0.299040 0.934468 O\n0.750000 0.957128 0.865213 O\n0.750000 0.536169 0.839545 O\n0.067811 0.810122 0.655957 O\n0.432189 0.810122 0.655957 O\n0.750000 0.210715 0.582887 O\n0.250000 0.407474 0.586969 O\n0.750000 0.592526 0.413031 O\n0.250000 0.789285 0.417113 O\n0.567811 0.189878 0.344043 O\n0.932189 0.189878 0.344043 O\n0.250000 0.463831 0.160455 O\n0.250000 0.042872 0.134787 O\n0.750000 0.700960 0.065532 O\n",
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"id": "mp-1073408",
"created_at": "2022-09-04T14:41:59.234965Z",
"structure_string": "Mg4 Si8\n1.0\n3.731275 0.000000 0.000000\n1.796939 4.945649 0.000000\n1.328093 1.858332 12.416412\nMg Si\n4 8\ndirect\n0.150007 0.981837 0.816373 Mg\n0.849993 0.018163 0.183627 Mg\n0.425865 0.767904 0.397383 Mg\n0.574135 0.232096 0.602617 Mg\n0.511782 0.770103 0.039703 Si\n0.488218 0.229897 0.960297 Si\n0.864550 0.571836 0.704672 Si\n0.710667 0.206098 0.388702 Si\n0.877477 0.519142 0.895283 Si\n0.122523 0.480858 0.104717 Si\n0.135450 0.428164 0.295328 Si\n0.289333 0.793902 0.611298 Si\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.332914416976867,
"density_atomic": 0.05237265397729675,
"volume": 229.1272083557563,
"volume_molar": 11.498635838868438,
"formula_full": "Mg4 Si8",
"formula_reduced": "MgSi2",
"formula_anonymous": "AB2",
"energy": -47.7739485,
"energy_per_atom": -3.9811623750000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.3419485,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004507,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.910000Z",
"spacegroup": 2
},
{
"id": "mp-582242",
"created_at": "2022-09-04T14:41:59.111339Z",
"structure_string": "La8 Ni4 Br7\n1.0\n2.016230 14.832250 0.000000\n-2.016230 14.832250 0.000000\n0.000000 0.650450 8.767745\nLa Ni Br\n8 4 7\ndirect\n0.210056 0.210056 0.776823 La\n0.012565 0.012565 0.189282 La\n0.597787 0.597787 0.649884 La\n0.402213 0.402213 0.350116 La\n0.373895 0.373895 0.938892 La\n0.789944 0.789944 0.223177 La\n0.987435 0.987435 0.810718 La\n0.626105 0.626105 0.061108 La\n0.459017 0.459017 0.054129 Ni\n0.899657 0.899657 0.134685 Ni\n0.100343 0.100343 0.865315 Ni\n0.540983 0.540983 0.945871 Ni\n0.787595 0.787595 0.868172 Br\n0.212405 0.212405 0.131828 Br\n0.301810 0.301810 0.483356 Br\n0.698190 0.698190 0.516644 Br\n0.500000 0.500000 0.500000 Br\n0.103514 0.103514 0.353918 Br\n0.896486 0.896486 0.646082 Br\n",
"nsites": 19,
"nelements": 3,
"elements": [
"La",
"Ni",
"Br"
],
"chemical_system": "Br-La-Ni",
"density": 6.033339843221485,
"density_atomic": 0.0362316894731196,
"volume": 524.4028163272972,
"volume_molar": 16.621197762439,
"formula_full": "La8 Ni4 Br7",
"formula_reduced": "La8Ni4Br7",
"formula_anonymous": "A4B7C8",
"energy": -100.18591157,
"energy_per_atom": -5.272942714210527,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.44791157,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.3105274,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.290000Z",
"spacegroup": 12
}
]
}