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{
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{
"id": "mp-1052023",
"created_at": "2022-09-04T14:46:15.453961Z",
"structure_string": "Mg4 Cu2\n1.0\n-4.161777 3.219816 -0.271859\n0.015168 -6.419717 -0.009915\n-1.127862 3.219255 4.016100\nMg Cu\n4 2\ndirect\n0.913578 0.078985 0.080283 Mg\n0.252956 0.087631 0.419788 Mg\n0.412799 0.745986 0.579338 Mg\n0.753723 0.420584 0.920663 Mg\n0.333345 0.583343 0.000182 Cu\n0.833603 0.583469 0.499742 Cu\n",
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{
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"created_at": "2022-09-04T14:46:15.330366Z",
"structure_string": "Sm2 Cu2 W4 O16\n1.0\n7.276906 0.000000 0.000000\n-0.247326 7.451545 0.000000\n-3.257389 -3.229611 6.010155\nSm Cu W O\n2 2 4 16\ndirect\n0.182686 0.284806 0.460032 Sm\n0.817314 0.715194 0.539968 Sm\n0.777138 0.328133 0.042289 Cu\n0.222862 0.671867 0.957711 Cu\n0.727841 0.703505 0.962246 W\n0.351519 0.896248 0.706010 W\n0.272159 0.296495 0.037754 W\n0.648481 0.103752 0.293990 W\n0.532554 0.464500 0.733109 O\n0.467446 0.535500 0.266891 O\n0.054722 0.309946 0.103255 O\n0.945278 0.690054 0.896745 O\n0.194816 0.360492 0.807812 O\n0.805184 0.639508 0.192188 O\n0.825554 0.362535 0.451491 O\n0.174446 0.637465 0.548509 O\n0.612599 0.828863 0.737181 O\n0.387401 0.171137 0.262819 O\n0.478004 0.826068 0.005499 O\n0.521996 0.173932 0.994501 O\n0.141295 0.990091 0.800387 O\n0.858705 0.009909 0.199613 O\n0.288985 0.994763 0.513231 O\n0.711015 0.005237 0.486769 O\n",
"nsites": 24,
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"elements": [
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"W",
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],
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"density_atomic": 0.07364317020320395,
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"formula_full": "Sm2 Cu2 W4 O16",
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"updated_at": "2021-11-28T01:37:28.738000Z",
"spacegroup": 2
},
{
"id": "mp-1211949",
"created_at": "2022-09-04T14:46:15.357065Z",
"structure_string": "K12 Tm4 Cl24\n1.0\n7.778372 0.000000 0.000000\n0.000000 12.617238 0.000000\n0.000000 4.230468 12.469633\nK Tm Cl\n12 4 24\ndirect\n0.434639 0.734561 0.314898 K\n0.565361 0.265439 0.685102 K\n0.934639 0.765439 0.685102 K\n0.065361 0.234561 0.314898 K\n0.967552 0.640449 0.098735 K\n0.032448 0.359551 0.901265 K\n0.467552 0.859551 0.901265 K\n0.532448 0.140449 0.098735 K\n0.934454 0.887267 0.320170 K\n0.065546 0.112733 0.679830 K\n0.434454 0.612733 0.679830 K\n0.565546 0.387267 0.320170 K\n0.000000 0.500000 0.500000 Tm\n0.500000 0.000000 0.500000 Tm\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.000000 Tm\n0.497747 0.627909 0.118478 Cl\n0.502253 0.372091 0.881522 Cl\n0.997747 0.872091 0.881522 Cl\n0.002253 0.127909 0.118478 Cl\n0.293354 0.994726 0.346940 Cl\n0.706646 0.005274 0.653060 Cl\n0.793354 0.505274 0.653060 Cl\n0.206646 0.494726 0.346940 Cl\n0.786620 0.606961 0.349045 Cl\n0.213380 0.393039 0.650955 Cl\n0.286620 0.893039 0.650955 Cl\n0.713380 0.106961 0.349045 Cl\n0.640439 0.810543 0.499967 Cl\n0.359561 0.189457 0.500033 Cl\n0.140439 0.689457 0.500033 Cl\n0.859561 0.310543 0.499967 Cl\n0.181070 0.847775 0.136694 Cl\n0.818930 0.152225 0.863306 Cl\n0.681070 0.652225 0.863306 Cl\n0.318930 0.347775 0.136694 Cl\n0.719843 0.903834 0.100325 Cl\n0.280157 0.096166 0.899675 Cl\n0.219843 0.596166 0.899675 Cl\n0.780157 0.403834 0.100325 Cl\n",
"nsites": 40,
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"elements": [
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"Tm",
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],
"chemical_system": "Cl-K-Tm",
"density": 2.7080515287520153,
"density_atomic": 0.03268536317830083,
"volume": 1223.7893696269289,
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"formula_full": "K12 Tm4 Cl24",
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"updated_at": "2021-11-28T01:37:32.866000Z",
"spacegroup": 14
},
{
"id": "mp-642996",
"created_at": "2022-09-04T14:46:15.376538Z",
"structure_string": "Li8 H12 Os2\n1.0\n4.154364 -4.138220 0.000000\n4.154364 4.138220 0.000000\n0.032224 0.000000 5.863665\nLi H Os\n8 12 2\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.841679 0.658321 0.250000 Li\n0.250000 0.841679 0.658321 Li\n0.658321 0.250000 0.841679 Li\n0.750000 0.158321 0.341679 Li\n0.341679 0.750000 0.158321 Li\n0.158321 0.341679 0.750000 Li\n0.212125 0.541989 0.450573 H\n0.450573 0.212125 0.541989 H\n0.541989 0.450573 0.212125 H\n0.950573 0.041989 0.712125 H\n0.712125 0.950573 0.041989 H\n0.041989 0.712125 0.950573 H\n0.787875 0.458011 0.549427 H\n0.549427 0.787875 0.458011 H\n0.458011 0.549427 0.787875 H\n0.049427 0.958011 0.287875 H\n0.287875 0.049427 0.958011 H\n0.958011 0.287875 0.049427 H\n0.500000 0.500000 0.500000 Os\n0.000000 0.000000 0.000000 Os\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"H",
"Os"
],
"chemical_system": "H-Li-Os",
"density": 3.690545538740439,
"density_atomic": 0.10912026530194112,
"volume": 201.61241304834553,
"volume_molar": 5.518810592456352,
"formula_full": "Li8 H12 Os2",
"formula_reduced": "Li4H6Os",
"formula_anonymous": "AB4C6",
"energy": -89.46532816999999,
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"updated_at": "2021-11-28T01:37:28.587000Z",
"spacegroup": 167
},
{
"id": "mp-1204678",
"created_at": "2022-09-04T14:46:16.552783Z",
"structure_string": "K14 Fe10 S20\n1.0\n5.799048 13.816009 0.000000\n-5.799048 13.816009 0.000000\n0.000000 1.652466 7.109928\nK Fe S\n14 10 20\ndirect\n0.106871 0.893129 0.750000 K\n0.893129 0.106871 0.250000 K\n0.327270 0.522119 0.932830 K\n0.477881 0.672730 0.567170 K\n0.672730 0.477881 0.067170 K\n0.522119 0.327270 0.432830 K\n0.881972 0.826107 0.012370 K\n0.173893 0.118028 0.487630 K\n0.118028 0.173893 0.987630 K\n0.826107 0.881972 0.512370 K\n0.827517 0.608844 0.961532 K\n0.391156 0.172483 0.538468 K\n0.172483 0.391156 0.038468 K\n0.608844 0.827517 0.461532 K\n0.763413 0.236587 0.750000 Fe\n0.236587 0.763413 0.250000 Fe\n0.833757 0.367589 0.560597 Fe\n0.632411 0.166243 0.939403 Fe\n0.166243 0.632411 0.439403 Fe\n0.367589 0.833757 0.060597 Fe\n0.075203 0.525999 0.508660 Fe\n0.474001 0.924797 0.991340 Fe\n0.924797 0.474001 0.491340 Fe\n0.525999 0.075203 0.008660 Fe\n0.307154 0.628527 0.509261 S\n0.371473 0.692846 0.990739 S\n0.692846 0.371473 0.490739 S\n0.628527 0.307154 0.009261 S\n0.935959 0.196603 0.781931 S\n0.803397 0.064041 0.718069 S\n0.064041 0.803397 0.218069 S\n0.196603 0.935959 0.281931 S\n0.746987 0.547245 0.672470 S\n0.452755 0.253013 0.827530 S\n0.253013 0.452755 0.327530 S\n0.547245 0.746987 0.172470 S\n0.061418 0.631709 0.711128 S\n0.368291 0.938582 0.788872 S\n0.938582 0.368291 0.288872 S\n0.631709 0.061418 0.211128 S\n0.090501 0.368831 0.664835 S\n0.631169 0.909499 0.835165 S\n0.909499 0.631169 0.335165 S\n0.368831 0.090501 0.164835 S\n",
"nsites": 44,
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"elements": [
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"Fe",
"S"
],
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"density": 2.5464717613031196,
"density_atomic": 0.03862052445336858,
"volume": 1139.290587654415,
"volume_molar": 15.593109739540921,
"formula_full": "K14 Fe10 S20",
"formula_reduced": "K7(FeS2)5",
"formula_anonymous": "A5B7C10",
"energy": -229.11536713,
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"spacegroup": 15
},
{
"id": "mp-1040172",
"created_at": "2022-09-04T14:46:16.607811Z",
"structure_string": "K1 Mg30 Ga1 O32\n1.0\n8.583727 0.000000 0.000000\n0.000000 8.583727 0.000000\n0.000000 0.000000 8.592967\nK Mg Ga O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.248861 0.248861 0.000000 Mg\n0.248861 0.751139 0.000000 Mg\n0.751139 0.248861 0.000000 Mg\n0.751139 0.751139 0.000000 Mg\n0.248805 0.248805 0.500000 Mg\n0.248805 0.751195 0.500000 Mg\n0.751195 0.248805 0.500000 Mg\n0.751195 0.751195 0.500000 Mg\n0.000000 0.250231 0.251673 Mg\n0.000000 0.749769 0.251673 Mg\n0.500000 0.247726 0.251425 Mg\n0.500000 0.752274 0.251425 Mg\n0.000000 0.250231 0.748327 Mg\n0.000000 0.749769 0.748327 Mg\n0.500000 0.247726 0.748575 Mg\n0.500000 0.752274 0.748575 Mg\n0.250231 0.000000 0.251673 Mg\n0.247726 0.500000 0.251425 Mg\n0.749769 0.000000 0.251673 Mg\n0.752274 0.500000 0.251425 Mg\n0.250231 0.000000 0.748327 Mg\n0.247726 0.500000 0.748575 Mg\n0.749769 0.000000 0.748327 Mg\n0.752274 0.500000 0.748575 Mg\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.273443 O\n0.000000 0.500000 0.252715 O\n0.500000 0.000000 0.252715 O\n0.500000 0.500000 0.243496 O\n0.000000 0.000000 0.726557 O\n0.000000 0.500000 0.747285 O\n0.500000 0.000000 0.747285 O\n0.500000 0.500000 0.756504 O\n0.250453 0.250453 0.249125 O\n0.250453 0.749547 0.249125 O\n0.749547 0.250453 0.249125 O\n0.749547 0.749547 0.249125 O\n0.250453 0.250453 0.750875 O\n0.250453 0.749547 0.750875 O\n0.749547 0.250453 0.750875 O\n0.749547 0.749547 0.750875 O\n0.000000 0.274685 0.000000 O\n0.000000 0.725315 0.000000 O\n0.500000 0.262702 0.000000 O\n0.500000 0.737298 0.000000 O\n0.000000 0.255059 0.500000 O\n0.000000 0.744941 0.500000 O\n0.500000 0.253034 0.500000 O\n0.500000 0.746966 0.500000 O\n0.274685 0.000000 0.000000 O\n0.262702 0.500000 0.000000 O\n0.725315 0.000000 0.000000 O\n0.737298 0.500000 0.000000 O\n0.255059 0.000000 0.500000 O\n0.253034 0.500000 0.500000 O\n0.744941 0.000000 0.500000 O\n0.746966 0.500000 0.500000 O\n",
"nsites": 64,
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"formula_full": "K1 Mg30 Ga1 O32",
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"updated_at": "2021-11-28T01:37:29.138000Z",
"spacegroup": 123
},
{
"id": "mp-1216086",
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"structure_string": "Zr3 Co8 Si1\n1.0\n7.891062 -2.427056 0.000000\n7.891062 2.427056 0.000000\n7.144571 0.000000 4.136974\nZr Co Si\n3 8 1\ndirect\n0.622551 0.622551 0.622551 Zr\n0.009484 0.009484 0.009484 Zr\n0.494084 0.494084 0.494084 Zr\n0.562200 0.060727 0.562200 Co\n0.060203 0.560313 0.060203 Co\n0.060727 0.562200 0.562200 Co\n0.560313 0.060203 0.060203 Co\n0.809795 0.809795 0.809795 Co\n0.310288 0.310288 0.310288 Co\n0.562200 0.562200 0.060727 Co\n0.060203 0.060203 0.560313 Co\n0.137951 0.137951 0.137951 Si\n",
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"elements": [
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],
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"density": 8.102627157314272,
"density_atomic": 0.0757274279181603,
"volume": 158.46306060953992,
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"formula_full": "Zr3 Co8 Si1",
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"formula_anonymous": "AB3C8",
"energy": -91.17695369,
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{
"id": "mp-1185205",
"created_at": "2022-09-04T14:46:16.613510Z",
"structure_string": "Li6 Hg2\n1.0\n2.938129 -5.088989 0.000000\n2.938129 5.088989 0.000000\n0.000000 0.000000 4.770172\nLi Hg\n6 2\ndirect\n0.170736 0.341472 0.250000 Li\n0.658528 0.829264 0.250000 Li\n0.170736 0.829264 0.250000 Li\n0.829264 0.658528 0.750000 Li\n0.341472 0.170736 0.750000 Li\n0.829264 0.170736 0.750000 Li\n0.333333 0.666667 0.750000 Hg\n0.666667 0.333333 0.250000 Hg\n",
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{
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"structure_string": "Cl4\n1.0\n2.331638 -3.740204 0.000000\n2.331638 3.740204 0.000000\n0.000000 0.000000 8.260659\nCl\n4\ndirect\n0.388552 0.388552 0.604044 Cl\n0.611448 0.611448 0.395956 Cl\n0.111448 0.111448 0.104044 Cl\n0.888552 0.888552 0.895956 Cl\n",
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{
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],
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},
{
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"structure_string": "Sb2 H4 C2 S2 O6 F18\n1.0\n7.660222 0.000000 0.000000\n0.717662 7.973355 0.000000\n2.622332 3.159291 8.321148\nSb H C S O F\n2 4 2 2 6 18\ndirect\n0.630706 0.898582 0.748914 Sb\n0.369294 0.101418 0.251086 Sb\n0.717414 0.264293 0.474122 H\n0.282586 0.735707 0.525878 H\n0.593900 0.682724 0.129992 H\n0.406100 0.317276 0.870008 H\n0.966274 0.674792 0.224839 C\n0.033726 0.325208 0.775161 C\n0.780120 0.515102 0.254032 S\n0.219880 0.484898 0.745968 S\n0.612422 0.635113 0.244301 O\n0.387578 0.364887 0.755699 O\n0.748950 0.406391 0.430304 O\n0.251050 0.593609 0.569696 O\n0.831318 0.427409 0.140543 O\n0.168682 0.572591 0.859457 O\n0.923195 0.741090 0.343394 F\n0.076805 0.258910 0.656606 F\n0.982488 0.806113 0.082189 F\n0.017512 0.193887 0.917811 F\n0.119272 0.580000 0.226859 F\n0.880728 0.420000 0.773141 F\n0.582836 0.717242 0.965208 F\n0.417164 0.282758 0.034792 F\n0.381349 0.960139 0.784587 F\n0.618651 0.039861 0.215413 F\n0.879405 0.833855 0.704882 F\n0.120595 0.166145 0.295118 F\n0.580391 0.731555 0.662731 F\n0.419609 0.268445 0.337269 F\n0.682674 0.072183 0.827976 F\n0.317326 0.927817 0.172024 F\n0.684240 0.090277 0.533142 F\n0.315760 0.909723 0.466858 F\n",
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"formula_full": "Sb2 H4 C2 S2 O6 F18",
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},
{
"id": "mp-1226214",
"created_at": "2022-09-04T14:46:15.338990Z",
"structure_string": "Co7 Cu1 As4 H4 O20\n1.0\n0.000000 0.000000 6.151662\n8.451532 0.007072 0.000000\n0.007241 8.572648 0.000000\nCo Cu As H O\n7 1 4 4 20\ndirect\n0.747527 0.499779 0.499185 Co\n0.753979 0.998324 0.001657 Co\n0.252473 0.499779 0.499185 Co\n0.246021 0.998324 0.001657 Co\n0.500000 0.364386 0.871640 Co\n0.000000 0.135103 0.371582 Co\n0.000000 0.863064 0.628111 Co\n0.500000 0.630393 0.135501 Cu\n0.000000 0.753212 0.251279 As\n0.000000 0.248304 0.745754 As\n0.500000 0.250280 0.245805 As\n0.500000 0.747708 0.757607 As\n0.500000 0.716388 0.404376 H\n0.500000 0.285709 0.590689 H\n0.000000 0.216178 0.090175 H\n0.000000 0.784580 0.909914 H\n0.772633 0.776223 0.135140 O\n0.773607 0.229263 0.863356 O\n0.725846 0.271646 0.364496 O\n0.724167 0.726694 0.636752 O\n0.226393 0.229263 0.863356 O\n0.227366 0.776223 0.135140 O\n0.275833 0.726694 0.636752 O\n0.274154 0.271646 0.364496 O\n0.000000 0.897815 0.393760 O\n0.000000 0.101307 0.606732 O\n0.500000 0.395607 0.104837 O\n0.500000 0.601838 0.900644 O\n0.000000 0.575807 0.354087 O\n0.000000 0.425836 0.644572 O\n0.500000 0.073603 0.145705 O\n0.500000 0.926385 0.854390 O\n0.500000 0.607376 0.365264 O\n0.500000 0.394903 0.627579 O\n0.000000 0.107718 0.128785 O\n0.000000 0.892642 0.870037 O\n",
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}