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{
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"results": [
{
"id": "mp-28175",
"created_at": "2022-09-04T14:40:03.459042Z",
"structure_string": "Pd2 Se4 Cl12\n1.0\n4.400358 8.824000 0.000000\n-4.400358 8.824000 0.000000\n0.000000 1.482335 7.565189\nPd Se Cl\n2 4 12\ndirect\n0.837365 0.162635 0.750000 Pd\n0.162635 0.837365 0.250000 Pd\n0.930809 0.264691 0.934374 Se\n0.735309 0.069191 0.565626 Se\n0.069191 0.735309 0.065626 Se\n0.264691 0.930809 0.434374 Se\n0.688539 0.523468 0.956174 Cl\n0.476532 0.311461 0.543826 Cl\n0.311461 0.476532 0.043826 Cl\n0.523468 0.688539 0.456174 Cl\n0.086368 0.334929 0.767574 Cl\n0.665071 0.913632 0.732426 Cl\n0.087255 0.762878 0.534754 Cl\n0.237122 0.912745 0.965246 Cl\n0.912745 0.237122 0.465246 Cl\n0.762878 0.087255 0.034754 Cl\n0.334929 0.086368 0.267574 Cl\n0.913632 0.665071 0.232426 Cl\n",
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"elements": [
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"density": 2.696789123318644,
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"volume": 587.493800819859,
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"formula_full": "Pd2 Se4 Cl12",
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{
"id": "mp-1019573",
"created_at": "2022-09-04T14:40:03.467292Z",
"structure_string": "Ca4 Al8 Si4 O24\n1.0\n5.338146 0.000000 0.000000\n0.097965 8.738745 0.000000\n2.591142 0.036863 9.337826\nCa Al Si O\n4 8 4 24\ndirect\n0.744073 0.690980 0.000242 Ca\n0.245720 0.188324 0.502250 Ca\n0.253081 0.312295 0.000178 Ca\n0.755277 0.808808 0.498444 Ca\n0.076310 0.899469 0.715866 Al\n0.574481 0.402077 0.213132 Al\n0.428122 0.905192 0.284725 Al\n0.424925 0.595953 0.785500 Al\n0.746539 0.089300 0.999349 Al\n0.266545 0.594253 0.495335 Al\n0.250495 0.906724 0.001046 Al\n0.738936 0.408971 0.503147 Al\n0.922863 0.401201 0.790373 Si\n0.923322 0.098479 0.291383 Si\n0.574248 0.094205 0.708366 Si\n0.075210 0.596241 0.211305 Si\n0.981210 0.922717 0.905341 O\n0.061405 0.727844 0.628133 O\n0.382626 0.984455 0.644134 O\n0.473047 0.414165 0.402086 O\n0.557529 0.233321 0.122940 O\n0.881614 0.488225 0.146759 O\n0.516478 0.922355 0.096671 O\n0.456046 0.731987 0.366778 O\n0.118163 0.988697 0.356714 O\n0.003215 0.409889 0.611787 O\n0.948586 0.234203 0.862641 O\n0.631605 0.474148 0.857044 O\n0.016633 0.086681 0.113192 O\n0.937205 0.265227 0.365015 O\n0.632674 0.027087 0.353959 O\n0.530433 0.578077 0.598300 O\n0.438079 0.767521 0.871601 O\n0.117269 0.511500 0.852221 O\n0.483930 0.086951 0.885781 O\n0.551807 0.260936 0.635678 O\n0.866718 0.021802 0.646432 O\n0.992693 0.578352 0.389148 O\n0.053839 0.766230 0.143764 O\n0.367048 0.525160 0.143241 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ca",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si",
"density": 3.3260227401341957,
"density_atomic": 0.09182790999870366,
"volume": 435.59741260107825,
"volume_molar": 6.558072333438728,
"formula_full": "Ca4 Al8 Si4 O24",
"formula_reduced": "CaAl2SiO6",
"formula_anonymous": "ABC2D6",
"energy": -315.56359856,
"energy_per_atom": -7.889089964,
"energy_above_hull": null,
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"band_gap": 4.619100000000001,
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"updated_at": "2021-11-28T01:34:46.373000Z",
"spacegroup": 1
},
{
"id": "mp-568448",
"created_at": "2022-09-04T14:40:03.470016Z",
"structure_string": "Cs2 Ag1 Au1 Cl6\n1.0\n0.000000 5.220506 5.220506\n5.220506 0.000000 5.220506\n5.220506 5.220506 0.000000\nCs Ag Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Au\n0.753343 0.246657 0.246657 Cl\n0.246657 0.246657 0.753343 Cl\n0.246657 0.753343 0.753343 Cl\n0.246657 0.753343 0.246657 Cl\n0.753343 0.246657 0.753343 Cl\n0.753343 0.753343 0.246657 Cl\n",
"nsites": 10,
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"elements": [
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"Ag",
"Au",
"Cl"
],
"chemical_system": "Ag-Au-Cl-Cs",
"density": 4.571352718480228,
"density_atomic": 0.03514246383855309,
"volume": 284.5560301617067,
"volume_molar": 17.136364677406032,
"formula_full": "Cs2 Ag1 Au1 Cl6",
"formula_reduced": "Cs2AgAuCl6",
"formula_anonymous": "ABC2D6",
"energy": -32.95459578,
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"updated_at": "2021-11-28T01:34:46.283000Z",
"spacegroup": 225
},
{
"id": "mp-1035108",
"created_at": "2022-09-04T14:40:03.480345Z",
"structure_string": "Li1 Mg14 Ga1 O16\n1.0\n8.500924 0.000000 0.000000\n0.000000 8.495826 0.000000\n0.000000 -0.000000 4.249649\nLi Mg Ga O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.240837 0.500000 Mg\n0.000000 0.759163 0.500000 Mg\n0.500000 0.247605 0.500000 Mg\n0.500000 0.752395 0.500000 Mg\n0.244555 0.000000 0.500000 Mg\n0.251615 0.500000 0.500000 Mg\n0.755445 0.000000 0.500000 Mg\n0.748385 0.500000 0.500000 Mg\n0.249305 0.243815 -0.000000 Mg\n0.249305 0.756185 -0.000000 Mg\n0.750695 0.243815 0.000000 Mg\n0.750695 0.756185 -0.000000 Mg\n0.000000 0.500000 0.000000 Ga\n0.255218 0.000000 0.000000 O\n0.243344 0.500000 0.000000 O\n0.744782 -0.000000 -0.000000 O\n0.756656 0.500000 0.000000 O\n0.249392 0.251992 0.500000 O\n0.249392 0.748008 0.500000 O\n0.750608 0.251992 0.500000 O\n0.750608 0.748008 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.269030 -0.000000 O\n0.000000 0.730970 0.000000 O\n0.500000 0.253888 0.000000 O\n0.500000 0.746112 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Mg",
"Ga",
"O"
],
"chemical_system": "Ga-Li-Mg-O",
"density": 3.6407475820305555,
"density_atomic": 0.10426178949406856,
"volume": 306.9197273064307,
"volume_molar": 5.7759806245629415,
"formula_full": "Li1 Mg14 Ga1 O16",
"formula_reduced": "LiMg14GaO16",
"formula_anonymous": "ABC14D16",
"energy": -200.9282001,
"energy_per_atom": -6.279006253125,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:03.802000Z",
"spacegroup": 47
},
{
"id": "mp-866620",
"created_at": "2022-09-04T14:40:03.490940Z",
"structure_string": "Cs2 Mg1 P4 H8 O16\n1.0\n-7.081312 0.000000 0.000000\n-0.303313 -7.523074 0.000000\n2.888213 0.792448 7.453436\nCs Mg P H O\n2 1 4 8 16\ndirect\n0.909921 0.299112 0.279283 Cs\n0.090079 0.700888 0.720717 Cs\n0.500000 0.500000 0.500000 Mg\n0.626499 0.748765 0.237398 P\n0.221109 0.805214 0.248811 P\n0.778891 0.194786 0.751189 P\n0.373501 0.251235 0.762602 P\n0.892807 0.751302 0.089083 H\n0.389012 0.302047 0.156408 H\n0.370369 0.176868 0.298251 H\n0.728435 0.972665 0.451906 H\n0.271565 0.027335 0.548094 H\n0.629631 0.823132 0.701749 H\n0.610988 0.697953 0.843592 H\n0.107193 0.248698 0.910917 H\n0.022112 0.801721 0.078471 O\n0.695207 0.683995 0.082462 O\n0.384421 0.782250 0.145815 O\n0.425437 0.291236 0.286130 O\n0.726039 0.937227 0.322584 O\n0.257114 0.989756 0.354162 O\n0.236719 0.647806 0.354612 O\n0.664505 0.625625 0.382127 O\n0.335495 0.374375 0.617873 O\n0.763281 0.352194 0.645388 O\n0.742886 0.010244 0.645838 O\n0.273961 0.062773 0.677416 O\n0.574563 0.708764 0.713870 O\n0.615579 0.217750 0.854185 O\n0.304793 0.316005 0.917538 O\n0.977888 0.198279 0.921529 O\n",
"nsites": 31,
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"elements": [
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],
"chemical_system": "Cs-H-Mg-O-P",
"density": 2.8356638914058916,
"density_atomic": 0.07807214359042203,
"volume": 397.06864157119304,
"volume_molar": 7.713558873947458,
"formula_full": "Cs2 Mg1 P4 H8 O16",
"formula_reduced": "Cs2MgP4(HO2)8",
"formula_anonymous": "AB2C4D8E16",
"energy": -200.147403,
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"updated_at": "2021-11-28T01:34:46.566000Z",
"spacegroup": 2
},
{
"id": "mp-1217127",
"created_at": "2022-09-04T14:40:04.200427Z",
"structure_string": "Ti2 Mn1 Fe1 O6\n1.0\n5.185896 -0.003494 -0.009783\n2.582798 1.443542 4.776487\n-2.589807 -4.456854 0.043248\nTi Mn Fe O\n2 1 1 6\ndirect\n0.144955 0.564006 0.856211 Ti\n0.854710 0.438371 0.146511 Ti\n0.643468 0.074254 0.360034 Mn\n0.354770 0.934433 0.647398 Fe\n0.215041 0.258842 0.438113 O\n0.564554 0.267358 0.044352 O\n0.955318 0.268099 0.788167 O\n0.781999 0.730979 0.559478 O\n0.434749 0.733766 0.943687 O\n0.050435 0.729892 0.216048 O\n",
"nsites": 10,
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],
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"density": 4.532023318667783,
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"volume": 110.84130823535018,
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"formula_full": "Ti2 Mn1 Fe1 O6",
"formula_reduced": "Ti2MnFeO6",
"formula_anonymous": "ABC2D6",
"energy": -91.51362551,
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"spacegroup": 146
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{
"id": "mp-759971",
"created_at": "2022-09-04T14:40:03.455251Z",
"structure_string": "Fe18 O18 F18\n1.0\n3.103119 0.000000 0.000000\n0.000000 14.229394 0.000000\n0.000000 0.063730 14.294599\nFe O F\n18 18 18\ndirect\n0.000000 0.985124 0.999592 Fe\n0.000000 0.996975 0.333335 Fe\n0.000000 0.986091 0.664469 Fe\n0.500000 0.827828 0.146828 Fe\n0.500000 0.847474 0.495855 Fe\n0.500000 0.845871 0.831864 Fe\n0.000000 0.660708 0.003407 Fe\n0.000000 0.654319 0.330370 Fe\n0.000000 0.653870 0.664976 Fe\n0.500000 0.514247 0.498056 Fe\n0.500000 0.515085 0.164294 Fe\n0.500000 0.520319 0.834686 Fe\n0.000000 0.325322 0.993582 Fe\n0.000000 0.321494 0.330040 Fe\n0.000000 0.323840 0.667019 Fe\n0.500000 0.159928 0.183554 Fe\n0.500000 0.183745 0.501079 Fe\n0.500000 0.178131 0.831026 Fe\n0.500000 0.935827 0.599538 O\n0.500000 0.935334 0.935882 O\n0.000000 0.899823 0.104641 O\n0.000000 0.901739 0.430140 O\n0.000000 0.899301 0.768267 O\n0.500000 0.728357 0.062808 O\n0.500000 0.603179 0.269002 O\n0.500000 0.602822 0.601469 O\n0.500000 0.602269 0.936561 O\n0.000000 0.559685 0.101303 O\n0.000000 0.564944 0.434909 O\n0.000000 0.567442 0.768843 O\n0.500000 0.268445 0.266108 O\n0.500000 0.270521 0.604033 O\n0.500000 0.266406 0.938828 O\n0.000000 0.231642 0.434898 O\n0.000000 0.232371 0.770260 O\n0.000000 0.094755 0.236858 O\n0.500000 0.931875 0.269438 F\n0.000000 0.769425 0.235133 F\n0.000000 0.770557 0.562967 F\n0.000000 0.769192 0.894206 F\n0.500000 0.734000 0.730604 F\n0.500000 0.734114 0.400338 F\n0.000000 0.433402 0.234302 F\n0.000000 0.434537 0.566180 F\n0.000000 0.433433 0.901152 F\n0.500000 0.393195 0.066950 F\n0.500000 0.397973 0.399114 F\n0.500000 0.399961 0.733430 F\n0.000000 0.228876 0.104548 F\n0.000000 0.102275 0.566249 F\n0.000000 0.101109 0.898507 F\n0.500000 0.070037 0.064904 F\n0.500000 0.064643 0.401685 F\n0.500000 0.066158 0.731911 F\n",
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"volume": 631.1852073113155,
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"formula_full": "Fe18 O18 F18",
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"spacegroup": 6
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{
"id": "mp-19068",
"created_at": "2022-09-04T14:40:03.480537Z",
"structure_string": "Tm2 V2 O8\n1.0\n-3.560563 3.560563 3.150806\n3.560563 -3.560563 3.150806\n3.560563 3.560563 -3.150806\nTm V O\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Tm\n0.250000 0.750000 0.500000 Tm\n0.750000 0.250000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.322189 0.508891 0.186703 O\n0.385486 0.072189 0.313297 O\n0.758891 0.072189 0.686703 O\n0.322189 0.135486 0.813297 O\n0.864514 0.677811 0.186703 O\n0.927811 0.241109 0.313297 O\n0.927811 0.614514 0.686703 O\n0.491109 0.677811 0.813297 O\n",
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"elements": [
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"density": 5.900443426448581,
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"volume": 159.77874446082876,
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"formula_full": "Tm2 V2 O8",
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"spacegroup": 141
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{
"id": "mp-1174714",
"created_at": "2022-09-04T14:40:03.486564Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n2.945061 0.000000 0.000000\n1.080478 7.686889 0.000000\n1.365575 1.642477 11.054964\nLi Mn Co O\n8 2 4 14\ndirect\n0.764900 0.359854 0.078487 Li\n0.936512 0.785729 0.344854 Li\n0.068903 0.216030 0.641650 Li\n0.222357 0.640021 0.932225 Li\n0.370046 0.060526 0.214346 Li\n0.498053 0.500606 0.498539 Li\n0.641063 0.930017 0.785744 Li\n0.551262 0.721042 0.147705 Li\n0.002759 0.991518 0.007243 Mn\n0.280640 0.856253 0.571911 Mn\n0.140302 0.440975 0.278727 Co\n0.446104 0.285189 0.855167 Co\n0.708496 0.146039 0.424430 Co\n0.863637 0.569973 0.714306 Co\n0.433938 0.156999 0.029461 O\n0.516814 0.592899 0.319318 O\n0.641148 0.038542 0.599018 O\n0.823972 0.458729 0.885130 O\n0.960228 0.901298 0.167731 O\n0.118615 0.321162 0.447393 O\n0.219296 0.745200 0.744173 O\n0.181051 0.518840 0.123112 O\n0.308931 0.966866 0.401128 O\n0.492896 0.402151 0.683097 O\n0.574870 0.842427 0.968500 O\n0.775013 0.257900 0.258352 O\n0.912149 0.678355 0.546650 O\n0.046046 0.114861 0.831604 O\n",
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"formula_full": "Li8 Mn2 Co4 O14",
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"structure_string": "Sr16 V16 O56\n1.0\n7.190879 0.000000 0.000000\n0.000000 7.190879 0.000000\n0.000000 0.000000 26.068319\nSr V O\n16 16 56\ndirect\n0.216735 0.086570 0.392106 Sr\n0.086570 0.783265 0.142106 Sr\n0.836313 0.491493 0.402168 Sr\n0.314813 0.936856 0.003977 Sr\n0.724736 0.305800 0.000757 Sr\n0.913430 0.216735 0.642106 Sr\n0.936856 0.685187 0.753977 Sr\n0.163687 0.508507 0.902168 Sr\n0.491493 0.163687 0.152168 Sr\n0.063144 0.314813 0.253977 Sr\n0.275264 0.694200 0.500757 Sr\n0.305800 0.275264 0.750757 Sr\n0.508507 0.836313 0.652168 Sr\n0.685187 0.063144 0.503977 Sr\n0.783265 0.913430 0.892106 Sr\n0.694200 0.724736 0.250757 Sr\n0.433557 0.297790 0.616326 V\n0.826694 0.774091 0.016445 V\n0.173306 0.225909 0.516445 V\n0.231722 0.395094 0.029075 V\n0.297790 0.566443 0.366326 V\n0.225909 0.826694 0.266445 V\n0.695397 0.967528 0.377883 V\n0.768278 0.604906 0.529075 V\n0.967528 0.304603 0.127883 V\n0.774091 0.173306 0.766445 V\n0.032472 0.695397 0.627883 V\n0.304603 0.032472 0.877883 V\n0.702210 0.433557 0.866326 V\n0.566443 0.702210 0.116326 V\n0.604906 0.231722 0.279075 V\n0.395094 0.768278 0.779075 V\n0.695587 0.952962 0.990666 O\n0.795354 0.785575 0.346187 O\n0.047038 0.695587 0.240666 O\n0.311376 0.579948 0.994132 O\n0.249137 0.587681 0.796538 O\n0.399471 0.866078 0.098937 O\n0.133922 0.399471 0.348937 O\n0.378069 0.687521 0.307763 O\n0.886075 0.441001 0.176301 O\n0.275604 0.186451 0.655399 O\n0.204646 0.214425 0.846187 O\n0.587681 0.750863 0.546538 O\n0.113925 0.558999 0.676301 O\n0.525681 0.541475 0.896864 O\n0.116786 0.144065 0.156118 O\n0.533953 0.095380 0.335760 O\n0.636032 0.110521 0.715967 O\n0.907698 0.736106 0.490154 O\n0.558999 0.886075 0.426301 O\n0.363968 0.889479 0.215967 O\n0.441001 0.113925 0.926301 O\n0.688624 0.420052 0.494132 O\n0.474319 0.458525 0.396864 O\n0.621931 0.312479 0.807763 O\n0.984498 0.139119 0.548277 O\n0.736106 0.092302 0.240154 O\n0.855935 0.116786 0.406118 O\n0.866078 0.600529 0.848937 O\n0.785575 0.204646 0.096187 O\n0.214425 0.795354 0.596187 O\n0.092302 0.263894 0.990154 O\n0.541475 0.474319 0.646864 O\n0.304413 0.047038 0.490666 O\n0.186451 0.724396 0.405399 O\n0.883214 0.855935 0.656118 O\n0.144065 0.883214 0.906118 O\n0.889479 0.636032 0.965967 O\n0.724396 0.813549 0.155399 O\n0.139119 0.015502 0.298277 O\n0.312479 0.378069 0.557763 O\n0.600529 0.133922 0.598937 O\n0.750863 0.412319 0.296538 O\n0.458525 0.525681 0.146864 O\n0.420052 0.311376 0.244132 O\n0.412319 0.249137 0.046538 O\n0.813549 0.275604 0.905399 O\n0.904620 0.533953 0.585760 O\n0.579948 0.688624 0.744132 O\n0.110521 0.363968 0.465967 O\n0.015502 0.860881 0.048277 O\n0.860881 0.984498 0.798277 O\n0.466047 0.904620 0.835760 O\n0.687521 0.621931 0.057763 O\n0.952962 0.304413 0.740666 O\n0.095380 0.466047 0.085760 O\n0.263894 0.907698 0.740154 O\n",
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}