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{
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{
"id": "jvasp-79096",
"created_at": "2022-09-04T14:37:12.131245Z",
"updated_at": "2022-09-04T14:37:12.131263Z",
"structure_string": "Mg3 Pa1\n1.0\n0.000089 3.613453 3.613487\n3.613571 0.000066 3.613510\n3.613546 3.613451 0.000090\nMg Pa\n3 1\ndirect\n-0.000000 0.999998 0.999997 Mg\n0.250000 0.249999 0.249998 Mg\n0.500002 0.500002 0.500005 Mg\n0.749999 0.750004 0.750002 Pa\n",
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{
"id": "jvasp-25518",
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"updated_at": "2022-09-04T14:38:06.112482Z",
"structure_string": "K8 Au12 S10\n1.0\n4.807713 -8.327202 0.000000\n4.807713 8.327202 0.000000\n0.000000 0.000000 9.942731\nK Au S\n8 12 10\ndirect\n0.579773 0.933555 0.750000 K\n0.066445 0.646218 0.750000 K\n0.353782 0.420227 0.750000 K\n0.420227 0.353782 0.250000 K\n0.646218 0.066445 0.250000 K\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.933555 0.579773 0.250000 K\n0.555633 0.719834 0.084395 Au\n0.719834 0.555633 0.915605 Au\n0.835798 0.280165 0.584395 Au\n0.444367 0.164201 0.584395 Au\n0.444367 0.164201 0.915605 Au\n0.835798 0.280165 0.915605 Au\n0.280165 0.835798 0.084395 Au\n0.719834 0.555633 0.584395 Au\n0.555633 0.719834 0.415605 Au\n0.280165 0.835798 0.415605 Au\n0.164201 0.444367 0.415605 Au\n0.164201 0.444367 0.084395 Au\n0.971600 0.223788 0.750000 S\n0.252188 0.028400 0.750000 S\n0.333333 0.666667 0.550517 S\n0.333333 0.666667 0.949483 S\n0.666667 0.333333 0.050517 S\n0.666667 0.333333 0.449483 S\n0.028400 0.252188 0.250000 S\n0.223788 0.971600 0.250000 S\n0.747811 0.776211 0.250000 S\n0.776211 0.747811 0.750000 S\n",
"nsites": 30,
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"elements": [
"K",
"Au",
"S"
],
"chemical_system": "Au-K-S",
"density": 6.251260913661811,
"density_atomic": 0.03768321387502284,
"volume": 796.1104405663388,
"volume_molar": 15.980963778653688,
"formula_full": "K8 Au12 S10",
"formula_reduced": "K4Au6S5",
"formula_anonymous": "A4B5C6",
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"spacegroup": 190
},
{
"id": "jvasp-63146",
"created_at": "2022-09-04T14:35:53.076699Z",
"updated_at": "2022-09-04T14:35:53.076721Z",
"structure_string": "Te8 Au4\n1.0\n0.000000 8.953603 0.102672\n4.409969 0.000000 0.000000\n0.000000 -5.863055 -8.527900\nTe Au\n8 4\ndirect\n0.935162 0.023036 0.364329 Te\n0.935162 0.976964 0.864329 Te\n0.558741 0.023207 0.883137 Te\n0.558741 0.976793 0.383137 Te\n0.058112 0.435985 0.636090 Te\n0.058112 0.564015 0.136090 Te\n0.435789 0.564033 0.111377 Te\n0.435789 0.435967 0.611377 Te\n0.746948 0.480900 0.623736 Au\n0.746948 0.519100 0.123736 Au\n0.246950 -0.000012 0.373732 Au\n0.246950 0.000012 0.873732 Au\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Au-Te",
"density": 8.990203681105335,
"density_atomic": 0.03592057159409071,
"volume": 334.0704077764207,
"volume_molar": 16.765158494835035,
"formula_full": "Te8 Au4",
"formula_reduced": "Te2Au",
"formula_anonymous": "AB2",
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"spacegroup": 13
},
{
"id": "jvasp-85267",
"created_at": "2022-09-04T14:37:17.935081Z",
"updated_at": "2022-09-04T14:37:17.935101Z",
"structure_string": "Te8 Au4\n1.0\n4.410960 0.000000 0.000000\n0.000000 8.467132 -2.972830\n0.000000 -0.020829 8.954341\nTe Au\n8 4\ndirect\n0.435775 0.363915 0.421964 Te\n-0.023049 0.135665 0.070874 Te\n0.023049 0.635665 0.570874 Te\n0.435738 0.388614 0.824441 Te\n0.564262 0.888614 0.324441 Te\n0.564225 0.863915 0.921964 Te\n0.023438 0.116877 0.675586 Te\n0.976562 0.616877 0.175586 Te\n0.480849 0.376251 0.123198 Au\n-0.000035 0.626278 0.873236 Au\n0.000035 0.126278 0.373236 Au\n0.519151 0.876250 0.623198 Au\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Te",
"Au"
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"chemical_system": "Au-Te",
"density": 8.987922054452637,
"density_atomic": 0.03591145530079678,
"volume": 334.15521313428235,
"volume_molar": 16.76941440985374,
"formula_full": "Te8 Au4",
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"spacegroup": 13
},
{
"id": "jvasp-106742",
"created_at": "2022-09-04T14:36:54.519144Z",
"updated_at": "2022-09-04T14:36:54.519169Z",
"structure_string": "Sn2 Pd1 Au1\n1.0\n4.219246 -0.000000 0.000000\n-2.109622 3.653974 0.000000\n-0.000000 0.000000 5.731184\nSn Pd Au\n2 1 1\ndirect\n0.333334 0.666666 0.234257 Sn\n0.666667 0.333333 0.765742 Sn\n0.000000 0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Au\n",
"nsites": 4,
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"elements": [
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"Au"
],
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"density": 10.163572835385331,
"density_atomic": 0.04527050503364313,
"volume": 88.3577507480283,
"volume_molar": 13.302570306040543,
"formula_full": "Sn2 Pd1 Au1",
"formula_reduced": "Sn2PdAu",
"formula_anonymous": "ABC2",
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"spacegroup": 164
},
{
"id": "jvasp-109764",
"created_at": "2022-09-04T14:38:28.284399Z",
"updated_at": "2022-09-04T14:38:28.284424Z",
"structure_string": "Cu2 Sn1 Se3\n1.0\n5.223229 -0.015011 -4.735499\n-0.518231 3.900349 -5.850300\n-0.015128 0.015011 7.050308\nCu Sn Se\n2 1 3\ndirect\n0.839587 0.828997 0.010591 Cu\n0.181593 0.171004 0.010591 Cu\n0.481377 0.500000 0.981378 Sn\n0.052787 0.321127 0.731660 Se\n0.410533 0.678873 0.731660 Se\n0.784119 -0.000000 0.784119 Se\n",
"nsites": 6,
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"elements": [
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"Sn",
"Se"
],
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"density": 5.57411878662855,
"density_atomic": 0.04172701027712402,
"volume": 143.7917540737247,
"volume_molar": 14.432236385987892,
"formula_full": "Cu2 Sn1 Se3",
"formula_reduced": "Cu2SnSe3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.6437537833333333,
"spacegroup": 44
},
{
"id": "jvasp-13795",
"created_at": "2022-09-04T14:37:50.699879Z",
"updated_at": "2022-09-04T14:37:50.699899Z",
"structure_string": "Ca4 I2 N2\n1.0\n1.899009 -3.289180 0.000000\n1.899009 3.289180 -0.000000\n-0.000000 -0.000000 14.470929\nCa I N\n4 2 2\ndirect\n0.333333 0.666667 0.917284 Ca\n0.333333 0.666667 0.582716 Ca\n0.666667 0.333333 0.417284 Ca\n0.666667 0.333333 0.082716 Ca\n0.333333 0.666667 0.250000 I\n0.666667 0.333333 0.750000 I\n0.000000 0.000000 0.000000 N\n0.000000 0.000000 0.500000 N\n",
"nsites": 8,
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"elements": [
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"I",
"N"
],
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"density": 4.061273829176596,
"density_atomic": 0.044253631459900016,
"volume": 180.77612471756402,
"volume_molar": 13.608240863706072,
"formula_full": "Ca4 I2 N2",
"formula_reduced": "Ca2IN",
"formula_anonymous": "ABC2",
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"spacegroup": 194
},
{
"id": "jvasp-120448",
"created_at": "2022-09-04T14:38:37.961454Z",
"updated_at": "2022-09-04T14:38:37.961479Z",
"structure_string": "Cu8 Sn4 Se12\n1.0\n7.022913 0.000799 0.596154\n-3.582293 6.040570 0.596154\n-0.025135 -0.044135 13.546161\nCu Sn Se\n8 4 12\ndirect\n0.085559 0.918899 0.742383 Cu\n0.918898 0.085559 0.242383 Cu\n0.232150 0.739928 0.241350 Cu\n0.739927 0.232151 0.741350 Cu\n0.152786 0.315137 0.492013 Cu\n0.315136 0.152787 0.992013 Cu\n0.838142 0.659359 0.490858 Cu\n0.659359 0.838143 0.990858 Cu\n0.427520 0.573763 0.748958 Sn\n0.573762 0.427520 0.248958 Sn\n0.493106 0.004433 0.500098 Sn\n0.004432 0.493107 0.000098 Sn\n0.751693 0.911500 0.810624 Se\n0.114517 0.968707 0.561674 Se\n0.968706 0.114517 0.061674 Se\n0.477369 0.617630 0.548078 Se\n0.617630 0.477370 0.048078 Se\n0.557312 0.040909 0.298799 Se\n0.040908 0.557313 0.798799 Se\n0.832151 0.329153 0.560919 Se\n0.329153 0.832152 0.060919 Se\n0.394389 0.197493 0.811541 Se\n0.197492 0.394389 0.311541 Se\n0.911500 0.751693 0.310624 Se\n",
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"elements": [
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],
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"density": 5.575069451661084,
"density_atomic": 0.04173412681179095,
"volume": 575.0689383830451,
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"formula_full": "Cu8 Sn4 Se12",
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"formula_anonymous": "AB2C3",
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"spacegroup": 9
},
{
"id": "jvasp-10154",
"created_at": "2022-09-04T14:37:07.777721Z",
"updated_at": "2022-09-04T14:37:07.777740Z",
"structure_string": "K4 Se6\n1.0\n6.464735 -0.025388 -0.000000\n-1.921681 6.172568 0.000000\n0.000000 0.000000 7.566236\nK Se\n4 6\ndirect\n0.098762 0.901238 0.871558 K\n0.901239 0.098762 0.371557 K\n0.584993 0.415008 0.151260 K\n0.415008 0.584992 0.651261 K\n0.788933 0.211068 0.812090 Se\n0.211068 0.788932 0.312090 Se\n0.090068 0.405561 0.001446 Se\n0.909933 0.594439 0.501446 Se\n0.594440 0.909932 0.001446 Se\n0.405561 0.090068 0.501446 Se\n",
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"density": 3.4700046278031995,
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"volume": 301.55406657352415,
"volume_molar": 18.160010356561735,
"formula_full": "K4 Se6",
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"spacegroup": 36
},
{
"id": "jvasp-52511",
"created_at": "2022-09-04T14:38:15.425856Z",
"updated_at": "2022-09-04T14:38:15.425885Z",
"structure_string": "K4 Sn4 O8\n1.0\n6.713895 -0.005146 0.016655\n-1.489395 6.381540 -0.025197\n-3.289666 -1.526019 6.481137\nK Sn O\n4 4 8\ndirect\n0.260278 0.976845 0.257408 K\n0.754308 0.546682 0.009781 K\n0.245486 0.458253 0.989677 K\n0.739526 0.028089 0.742067 K\n0.219456 0.911408 0.742091 Sn\n0.739280 0.511658 0.500578 Sn\n0.260504 0.493279 0.498881 Sn\n0.780336 0.093532 0.257374 Sn\n0.021768 0.701230 0.438911 O\n0.419888 0.701965 0.785736 O\n0.962990 0.716942 0.794922 O\n0.486904 0.677745 0.406997 O\n0.579905 0.302977 0.213724 O\n0.978022 0.303712 0.560551 O\n0.512879 0.327193 0.592459 O\n0.036796 0.287995 0.204536 O\n",
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"density": 4.53885586258017,
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"volume": 277.7634842000764,
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"formula_full": "K4 Sn4 O8",
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"spacegroup": 2
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{
"id": "jvasp-106489",
"created_at": "2022-09-04T14:36:56.101486Z",
"updated_at": "2022-09-04T14:36:56.101502Z",
"structure_string": "Al2 Pb6\n1.0\n6.870603 0.000000 0.000000\n-3.435302 5.950117 0.000000\n0.000000 0.000000 5.681605\nAl Pb\n2 6\ndirect\n0.666667 0.333334 0.250000 Al\n0.333334 0.666667 0.750001 Al\n0.830536 0.169464 0.750001 Pb\n0.338928 0.169464 0.750001 Pb\n0.830536 0.661072 0.750001 Pb\n0.169465 0.830536 0.250000 Pb\n0.661072 0.830536 0.250000 Pb\n0.169464 0.338928 0.250000 Pb\n",
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"volume": 232.26907874712512,
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"formula_full": "Al2 Pb6",
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},
{
"id": "jvasp-105717",
"created_at": "2022-09-04T14:35:58.857029Z",
"updated_at": "2022-09-04T14:35:58.857054Z",
"structure_string": "Al1 Pb3\n1.0\n4.396755 -0.186790 -3.914085\n-1.007606 4.283815 -3.914085\n0.154517 0.186790 5.884525\nAl Pb\n1 3\ndirect\n0.000000 0.000000 0.000000 Al\n0.749999 0.250000 0.500000 Pb\n0.249999 0.750001 0.500001 Pb\n0.499999 0.500001 0.000001 Pb\n",
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"volume": 116.3818030421559,
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"formula_full": "Al1 Pb3",
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"spacegroup": 139
}
]
}