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{
"id": "mp-18041",
"created_at": "2022-09-04T14:48:25.030915Z",
"structure_string": "Sm2 Tl2 W4 O16\n1.0\n5.431644 5.533250 0.000000\n-5.431644 5.533250 0.000000\n0.000000 4.872800 5.741834\nSm Tl W O\n2 2 4 16\ndirect\n0.224399 0.775601 0.750000 Sm\n0.775601 0.224399 0.250000 Sm\n0.212565 0.787435 0.250000 Tl\n0.787435 0.212565 0.750000 Tl\n0.310626 0.301152 0.216777 W\n0.698848 0.689374 0.283223 W\n0.301152 0.310626 0.716777 W\n0.689374 0.698848 0.783223 W\n0.371742 0.064376 0.371224 O\n0.935624 0.628258 0.128776 O\n0.628258 0.935624 0.628776 O\n0.064376 0.371742 0.871224 O\n0.224724 0.047634 0.808397 O\n0.952366 0.775276 0.691603 O\n0.775276 0.952366 0.191603 O\n0.047634 0.224724 0.308397 O\n0.589230 0.372867 0.468956 O\n0.627133 0.410770 0.031044 O\n0.410770 0.627133 0.531044 O\n0.372867 0.589230 0.968956 O\n0.376212 0.250965 0.940907 O\n0.749035 0.623788 0.559093 O\n0.623788 0.749035 0.059093 O\n0.250965 0.376212 0.440907 O\n",
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"formula_full": "Sm2 Tl2 W4 O16",
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"spacegroup": 15
},
{
"id": "mp-601420",
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"structure_string": "Ce4 Si8 Au16\n1.0\n4.327625 0.000000 0.000000\n0.000000 4.327625 0.000000\n0.000000 0.000000 27.673406\nCe Si Au\n4 8 16\ndirect\n0.000000 0.500000 0.748273 Ce\n0.500000 0.000000 0.251727 Ce\n0.500000 0.500000 0.000000 Ce\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.957990 Si\n0.000000 0.000000 0.458046 Si\n0.500000 0.000000 0.790121 Si\n0.500000 0.000000 0.706153 Si\n0.000000 0.500000 0.209879 Si\n0.000000 0.500000 0.293847 Si\n0.000000 0.000000 0.042010 Si\n0.000000 0.000000 0.541954 Si\n0.500000 0.000000 0.087149 Au\n0.500000 0.500000 0.662397 Au\n0.500000 0.500000 0.836298 Au\n0.000000 0.500000 0.086934 Au\n0.500000 0.000000 0.913066 Au\n0.000000 0.000000 0.661804 Au\n0.000000 0.500000 0.412786 Au\n0.500000 0.500000 0.337603 Au\n0.500000 0.000000 0.413118 Au\n0.000000 0.000000 0.338196 Au\n0.000000 0.000000 0.163022 Au\n0.500000 0.000000 0.587214 Au\n0.000000 0.000000 0.836978 Au\n0.500000 0.500000 0.163702 Au\n0.000000 0.500000 0.586882 Au\n0.000000 0.500000 0.912851 Au\n",
"nsites": 28,
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"elements": [
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"Si",
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],
"chemical_system": "Au-Ce-Si",
"density": 12.61275543116955,
"density_atomic": 0.05402517404508884,
"volume": 518.2769050708008,
"volume_molar": 11.146915982119715,
"formula_full": "Ce4 Si8 Au16",
"formula_reduced": "Ce(SiAu2)2",
"formula_anonymous": "AB2C4",
"energy": -132.02716051,
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"updated_at": "2021-11-28T01:39:38.221000Z",
"spacegroup": 115
},
{
"id": "mp-562090",
"created_at": "2022-09-04T14:48:29.017746Z",
"structure_string": "Cu2 C2 Cl2 O2\n1.0\n3.662273 0.000000 0.000000\n0.000000 5.047684 0.000000\n0.000000 0.000000 8.383421\nCu C Cl O\n2 2 2 2\ndirect\n0.500000 0.505145 0.857623 Cu\n0.000000 0.005145 0.142377 Cu\n0.000000 0.206823 0.320088 C\n0.500000 0.706823 0.679912 C\n0.000000 0.210854 0.888524 Cl\n0.500000 0.710854 0.111476 Cl\n0.000000 0.332577 0.434834 O\n0.500000 0.832577 0.565166 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
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"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-Cu-O",
"density": 2.7217597127823843,
"density_atomic": 0.05162093144802067,
"volume": 154.97589399477502,
"volume_molar": 11.666083100542174,
"formula_full": "Cu2 C2 Cl2 O2",
"formula_reduced": "CuCClO",
"formula_anonymous": "ABCD",
"energy": -47.35020616,
"energy_per_atom": -5.91877577,
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"updated_at": "2021-11-28T01:39:27.440000Z",
"spacegroup": 31
},
{
"id": "mp-570829",
"created_at": "2022-09-04T14:48:25.035659Z",
"structure_string": "V2 I2 N2 Cl6\n1.0\n6.070270 -0.063259 0.409613\n2.187422 6.485691 3.539829\n0.022332 -0.154455 8.586359\nV I N Cl\n2 2 2 6\ndirect\n0.748668 0.520837 0.855888 V\n0.251332 0.479163 0.144112 V\n0.713528 0.181237 0.685511 I\n0.286472 0.818763 0.314489 I\n0.708878 0.397301 0.751296 N\n0.291122 0.602699 0.248704 N\n0.868916 0.662168 0.067606 Cl\n0.774412 0.808823 0.625495 Cl\n0.131084 0.337832 0.932394 Cl\n0.644639 0.286215 0.131531 Cl\n0.225588 0.191177 0.374505 Cl\n0.355361 0.713785 0.868469 Cl\n",
"nsites": 12,
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"elements": [
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"N",
"Cl"
],
"chemical_system": "Cl-I-N-V",
"density": 2.892913750717141,
"density_atomic": 0.0350520162126023,
"volume": 342.3483524375874,
"volume_molar": 17.180583061110333,
"formula_full": "V2 I2 N2 Cl6",
"formula_reduced": "VINCl3",
"formula_anonymous": "ABCD3",
"energy": -60.94530328,
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"updated_at": "2021-11-28T01:39:13.267000Z",
"spacegroup": 2
},
{
"id": "mp-29485",
"created_at": "2022-09-04T14:48:29.564691Z",
"structure_string": "Y16 B4 Br24\n1.0\n5.654757 9.159224 0.000000\n-5.654757 9.159224 0.000000\n0.000000 1.417840 12.567282\nY B Br\n16 4 24\ndirect\n0.711200 0.470088 0.191578 Y\n0.529912 0.288800 0.308422 Y\n0.288800 0.529912 0.808422 Y\n0.470088 0.711200 0.691578 Y\n0.783761 0.543228 0.453517 Y\n0.456772 0.216239 0.046483 Y\n0.216239 0.456772 0.546483 Y\n0.543228 0.783761 0.953517 Y\n0.581008 0.359486 0.587672 Y\n0.640514 0.418992 0.912328 Y\n0.418992 0.640514 0.412328 Y\n0.359486 0.581008 0.087672 Y\n0.116622 0.811170 0.604589 Y\n0.188830 0.883378 0.895411 Y\n0.883378 0.188830 0.395411 Y\n0.811170 0.116622 0.104589 Y\n0.660403 0.412226 0.394350 B\n0.587774 0.339597 0.105650 B\n0.339597 0.587774 0.605650 B\n0.412226 0.660403 0.894350 B\n0.142981 0.379533 0.748255 Br\n0.620467 0.857019 0.751745 Br\n0.857019 0.620467 0.251745 Br\n0.379533 0.142981 0.248255 Br\n0.158695 0.913836 0.396583 Br\n0.086164 0.841305 0.103417 Br\n0.841305 0.086164 0.603417 Br\n0.913836 0.158695 0.896583 Br\n0.052765 0.308239 0.466380 Br\n0.691761 0.947235 0.033620 Br\n0.947235 0.691761 0.533620 Br\n0.308239 0.052765 0.966380 Br\n0.984060 0.225224 0.180893 Br\n0.774776 0.015940 0.319107 Br\n0.015940 0.774776 0.819107 Br\n0.225224 0.984060 0.680893 Br\n0.469355 0.747022 0.184749 Br\n0.252978 0.530645 0.315251 Br\n0.530645 0.252978 0.815251 Br\n0.747022 0.469355 0.684749 Br\n0.806090 0.546453 0.974354 Br\n0.453547 0.193910 0.525646 Br\n0.193910 0.453547 0.025646 Br\n0.546453 0.806090 0.474354 Br\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Y",
"B",
"Br"
],
"chemical_system": "B-Br-Y",
"density": 4.3158145220539055,
"density_atomic": 0.03379937683461763,
"volume": 1301.7991489989483,
"volume_molar": 17.81731299209064,
"formula_full": "Y16 B4 Br24",
"formula_reduced": "Y4BBr6",
"formula_anonymous": "AB4C6",
"energy": -250.04231201,
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"updated_at": "2021-11-28T01:39:56.375000Z",
"spacegroup": 15
},
{
"id": "mp-23955",
"created_at": "2022-09-04T14:48:25.814186Z",
"structure_string": "Cu2 H4 Se2 O10\n1.0\n5.181700 0.000000 0.000000\n-0.862418 5.620297 0.000000\n-2.186380 -1.875546 7.101687\nCu H Se O\n2 4 2 10\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.906266 0.466149 0.758063 H\n0.093734 0.533851 0.241937 H\n0.027072 0.670772 0.664256 H\n0.972928 0.329228 0.335744 H\n0.572808 0.877908 0.231562 Se\n0.427192 0.122092 0.768438 Se\n0.678714 0.822794 0.041154 O\n0.321286 0.177206 0.958846 O\n0.221169 0.813619 0.155491 O\n0.778831 0.186381 0.844509 O\n0.703229 0.161450 0.369861 O\n0.296771 0.838550 0.630139 O\n0.668655 0.665832 0.346686 O\n0.331345 0.334168 0.653314 O\n0.132787 0.393641 0.295773 O\n0.867213 0.606359 0.704227 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"H",
"Se",
"O"
],
"chemical_system": "Cu-H-O-Se",
"density": 3.6052791868137564,
"density_atomic": 0.08703209669776735,
"volume": 206.8202500338218,
"volume_molar": 6.919448098455942,
"formula_full": "Cu2 H4 Se2 O10",
"formula_reduced": "CuH2SeO5",
"formula_anonymous": "ABC2D5",
"energy": -98.35292408,
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"updated_at": "2021-11-28T01:39:42.009000Z",
"spacegroup": 2
},
{
"id": "mp-557401",
"created_at": "2022-09-04T14:48:29.342835Z",
"structure_string": "Na12 Pb2 O10\n1.0\n2.892680 -5.407151 0.000000\n2.892680 5.407151 0.000000\n0.000000 0.000000 11.061256\nNa Pb O\n12 2 10\ndirect\n0.322770 0.322770 0.939067 Na\n0.322770 0.322770 0.560933 Na\n0.677230 0.677230 0.439066 Na\n0.835286 0.430471 0.250000 Na\n0.219875 0.780125 0.000000 Na\n0.430471 0.835286 0.250000 Na\n0.780125 0.219875 0.500000 Na\n0.677230 0.677230 0.060933 Na\n0.569529 0.164714 0.750000 Na\n0.780125 0.219875 0.000000 Na\n0.219875 0.780125 0.500000 Na\n0.164714 0.569529 0.750000 Na\n0.205388 0.205388 0.250000 Pb\n0.794612 0.794612 0.750000 Pb\n0.166704 0.166704 0.750000 O\n0.164545 0.443328 0.113832 O\n0.443328 0.164545 0.386168 O\n0.164545 0.443328 0.386168 O\n0.835455 0.556672 0.613832 O\n0.835455 0.556672 0.886168 O\n0.443328 0.164545 0.113832 O\n0.556672 0.835455 0.886168 O\n0.833296 0.833296 0.250000 O\n0.556672 0.835455 0.613832 O\n",
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"elements": [
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"density": 4.0804048255821215,
"density_atomic": 0.069359812689304,
"volume": 346.0216956972989,
"volume_molar": 8.682463989595918,
"formula_full": "Na12 Pb2 O10",
"formula_reduced": "Na6PbO5",
"formula_anonymous": "AB5C6",
"energy": -110.45730695,
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"updated_at": "2021-11-28T01:39:56.442000Z",
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},
{
"id": "mp-21394",
"created_at": "2022-09-04T14:48:30.144860Z",
"structure_string": "Eu1 O1\n1.0\n0.000000 2.541567 2.541567\n2.541567 0.000000 2.541567\n2.541567 2.541567 0.000000\nEu O\n1 1\ndirect\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 O\n",
"nsites": 2,
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"elements": [
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"density": 8.494328850026642,
"density_atomic": 0.0609109413292028,
"volume": 32.834823372547866,
"volume_molar": 9.88679640896106,
"formula_full": "Eu1 O1",
"formula_reduced": "EuO",
"formula_anonymous": "AB",
"energy": -21.48291801,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:39:54.103000Z",
"spacegroup": 225
},
{
"id": "mp-1190676",
"created_at": "2022-09-04T14:48:22.280170Z",
"structure_string": "Al2 H12 Cl2 O8\n1.0\n-0.015485 0.000000 -5.223861\n7.262420 0.000000 0.278920\n-3.623467 -6.753168 2.472471\nAl H Cl O\n2 12 2 8\ndirect\n0.200005 0.950005 0.900009 Al\n0.799995 0.049995 0.099991 Al\n0.490054 0.323608 0.147696 H\n0.157642 0.824088 0.147696 H\n0.509946 0.676392 0.852304 H\n0.842358 0.175912 0.852304 H\n0.859271 0.587979 0.704284 H\n0.345013 0.116305 0.704284 H\n0.140729 0.412021 0.295716 H\n0.654987 0.883695 0.295716 H\n0.814194 0.685438 0.560739 H\n0.246545 0.875301 0.560739 H\n0.185806 0.314562 0.439261 H\n0.753455 0.124699 0.439261 H\n0.412369 0.662369 0.324739 Cl\n0.587631 0.337631 0.675261 Cl\n0.498579 0.177366 0.075371 O\n0.076791 0.898005 0.075371 O\n0.501421 0.822634 0.924629 O\n0.923209 0.101995 0.924629 O\n0.954893 0.684255 0.674498 O\n0.219605 0.990243 0.674498 O\n0.045107 0.315745 0.325502 O\n0.780395 0.009757 0.325502 O\n",
"nsites": 24,
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],
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"density": 1.717503396472436,
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"formula_full": "Al2 H12 Cl2 O8",
"formula_reduced": "AlH6ClO4",
"formula_anonymous": "ABC4D6",
"energy": -132.17592304,
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"updated_at": "2021-11-28T01:39:26.745000Z",
"spacegroup": 15
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{
"id": "mp-1193486",
"created_at": "2022-09-04T14:48:22.260869Z",
"structure_string": "Ho8 Zn10 Ge12\n1.0\n4.223454 0.000000 0.000000\n-2.111727 9.333683 0.000000\n0.000000 0.000000 15.259478\nHo Zn Ge\n8 10 12\ndirect\n0.981585 0.963170 0.763740 Ho\n0.018415 0.036830 0.263740 Ho\n0.825211 0.650423 0.318524 Ho\n0.174789 0.349577 0.818524 Ho\n0.832692 0.665383 0.960351 Ho\n0.167308 0.334617 0.460351 Ho\n0.966873 0.933746 0.499806 Ho\n0.033127 0.066254 0.999806 Ho\n0.655231 0.310463 0.990041 Zn\n0.344769 0.689537 0.490041 Zn\n0.699074 0.398149 0.639199 Zn\n0.300926 0.601851 0.139199 Zn\n0.349955 0.699910 0.782572 Zn\n0.650045 0.300090 0.282572 Zn\n0.848289 0.696579 0.636544 Zn\n0.151711 0.303421 0.136544 Zn\n0.565306 0.130612 0.578718 Zn\n0.434694 0.869388 0.078718 Zn\n0.771576 0.543153 0.498147 Ge\n0.228424 0.456847 0.998147 Ge\n0.569441 0.138881 0.856483 Ge\n0.430559 0.861119 0.356483 Ge\n0.776813 0.553626 0.778047 Ge\n0.223187 0.446374 0.278047 Ge\n0.439942 0.879884 0.909091 Ge\n0.560058 0.120116 0.409091 Ge\n0.432633 0.865266 0.633991 Ge\n0.567367 0.134734 0.133991 Ge\n0.886994 0.773987 0.146376 Ge\n0.113006 0.226013 0.646376 Ge\n",
"nsites": 30,
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"density": 7.854224704141776,
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