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{
"id": "jvasp-74172",
"created_at": "2022-09-04T14:36:01.651330Z",
"updated_at": "2022-09-04T14:36:01.651354Z",
"structure_string": "Y4 Be1 Zn1\n1.0\n-0.000000 4.344397 4.344397\n4.344397 0.000000 4.344397\n4.344397 4.344397 0.000000\nY Be Zn\n4 1 1\ndirect\n0.124261 0.625247 0.625247 Y\n0.625247 0.625247 0.625247 Y\n0.625247 0.124261 0.625247 Y\n0.625247 0.625247 0.124261 Y\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 Zn\n",
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{
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"structure_string": "Nd2 Sc2 Sb2\n1.0\n4.448382 0.000000 0.000000\n0.000000 4.448382 0.000000\n-2.224190 -2.224190 8.287440\nNd Sc Sb\n2 2 2\ndirect\n0.824165 0.824165 0.648331 Nd\n0.175835 0.175835 0.351669 Nd\n0.500000 -0.000000 -0.000000 Sc\n-0.000000 0.500000 -0.000000 Sc\n0.626219 0.626219 0.252439 Sb\n0.373781 0.373781 0.747561 Sb\n",
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{
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"structure_string": "Na2 Ga1 Hg1 Cl6\n1.0\n6.308540 -0.000000 3.642237\n2.102847 5.947748 3.642237\n-0.000000 -0.000000 7.284474\nNa Ga Hg Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Hg\n0.766045 0.233955 0.233955 Cl\n0.233955 0.233955 0.766044 Cl\n0.233956 0.766045 0.766044 Cl\n0.233956 0.766045 0.233955 Cl\n0.766045 0.233955 0.766045 Cl\n0.766045 0.766045 0.233955 Cl\n",
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"elements": [
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"volume": 273.32516456845286,
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"formula_full": "Na2 Ga1 Hg1 Cl6",
"formula_reduced": "Na2GaHgCl6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-28798",
"created_at": "2022-09-04T14:38:00.365039Z",
"updated_at": "2022-09-04T14:38:00.365050Z",
"structure_string": "Mo3 W1 Se6 S2\n1.0\n3.290604 0.000000 0.000000\n-1.645302 2.849751 -0.000023\n-0.000002 -0.000300 34.977378\nMo W Se S\n3 1 6 2\ndirect\n0.333292 0.666586 0.093418 Mo\n0.333352 0.666702 0.471851 Mo\n0.666660 0.333321 0.282651 Mo\n0.666694 0.333389 0.654993 W\n0.333332 0.666665 0.330866 Se\n0.666623 0.333246 0.045257 Se\n0.666681 0.333363 0.423639 Se\n0.666628 0.333256 0.141641 Se\n0.666683 0.333367 0.520052 Se\n0.333324 0.666650 0.234438 Se\n0.333371 0.666743 0.699068 S\n0.333356 0.666713 0.610876 S\n",
"nsites": 12,
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"elements": [
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"S"
],
"chemical_system": "Mo-S-Se-W",
"density": 5.111014865817496,
"density_atomic": 0.036585707642861225,
"volume": 327.9969357744949,
"volume_molar": 16.460364300689065,
"formula_full": "Mo3 W1 Se6 S2",
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"formula_anonymous": "AB2C3D6",
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"spacegroup": 156
},
{
"id": "jvasp-12537",
"created_at": "2022-09-04T14:38:07.375007Z",
"updated_at": "2022-09-04T14:38:07.375035Z",
"structure_string": "Rb4 Cu2 Cl8\n1.0\n6.929594 -0.000000 -0.000000\n0.000000 6.287457 -2.913019\n0.000000 0.206488 8.687614\nRb Cu Cl\n4 2 8\ndirect\n0.500000 0.141574 0.283149 Rb\n0.000000 0.358427 0.716851 Rb\n0.000000 0.641574 0.283149 Rb\n0.500000 0.858427 0.716851 Rb\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.653625 0.307248 Cl\n0.000000 0.846376 0.692752 Cl\n0.500000 0.346376 0.692752 Cl\n0.000000 0.153625 0.307248 Cl\n0.761519 0.238482 0.000000 Cl\n0.261519 0.261519 0.000000 Cl\n0.238481 0.761519 0.000000 Cl\n0.738480 0.738482 0.000000 Cl\n",
"nsites": 14,
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"volume": 382.68338412116157,
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"formula_full": "Rb4 Cu2 Cl8",
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"formula_anonymous": "AB2C4",
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{
"id": "jvasp-12029",
"created_at": "2022-09-04T14:37:06.843948Z",
"updated_at": "2022-09-04T14:37:06.843967Z",
"structure_string": "Mn2 Sb2 Se4 I2\n1.0\n4.059568 0.000000 -0.000000\n-2.029784 6.677579 -0.165566\n-0.000000 -0.027821 10.084324\nMn Sb Se I\n2 2 4 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.708302 0.416601 0.313777 Sb\n0.291700 0.583400 0.686222 Sb\n0.071708 0.143414 0.257874 Se\n0.363552 0.727102 0.443064 Se\n0.928294 0.856586 0.742126 Se\n0.636450 0.272898 0.556935 Se\n0.635632 0.271263 0.926169 I\n0.364370 0.728738 0.073831 I\n",
"nsites": 10,
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"elements": [
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"density": 5.607329126367268,
"density_atomic": 0.036583399726772874,
"volume": 273.3480232752039,
"volume_molar": 16.461402726310343,
"formula_full": "Mn2 Sb2 Se4 I2",
"formula_reduced": "MnSbSe2I",
"formula_anonymous": "ABCD2",
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"spacegroup": 12
},
{
"id": "jvasp-36892",
"created_at": "2022-09-04T14:38:02.226452Z",
"updated_at": "2022-09-04T14:38:02.226473Z",
"structure_string": "Rb1 Cu1 Br3\n1.0\n5.150395 -0.004075 -0.001818\n0.004274 5.151447 -0.004640\n0.001891 0.005234 5.151458\nRb Cu Br\n1 1 3\ndirect\n0.005975 0.989999 0.013990 Rb\n0.506013 0.490013 0.514013 Cu\n0.506001 0.489993 0.014005 Br\n0.505995 0.989999 0.513995 Br\n0.006013 0.489997 0.513996 Br\n",
"nsites": 5,
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"volume": 136.6786485322276,
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"formula_full": "Rb1 Cu1 Br3",
"formula_reduced": "RbCuBr3",
"formula_anonymous": "ABC3",
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"spacegroup": 221
},
{
"id": "jvasp-79807",
"created_at": "2022-09-04T14:37:05.060851Z",
"updated_at": "2022-09-04T14:37:05.060878Z",
"structure_string": "Yb1 Tl1 Se2\n1.0\n-2.121085 -3.673828 0.000000\n2.121085 -3.673828 0.000000\n-0.000000 -2.449218 7.015943\nYb Tl Se\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Tl\n0.257351 0.257351 0.227947 Se\n0.742650 0.742650 0.772053 Se\n",
"nsites": 4,
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"elements": [
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],
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"density": 8.129962249204121,
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"volume": 109.34349218898132,
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"formula_full": "Yb1 Tl1 Se2",
"formula_reduced": "YbTlSe2",
"formula_anonymous": "ABC2",
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"spacegroup": 166
},
{
"id": "jvasp-113768",
"created_at": "2022-09-04T14:38:46.760631Z",
"updated_at": "2022-09-04T14:38:46.760665Z",
"structure_string": "Tc2 Br6\n1.0\n6.482972 0.000000 -0.000000\n-3.241486 5.614419 0.000000\n-0.000000 -0.000000 6.008311\nTc Br\n2 6\ndirect\n0.000000 0.000000 0.500000 Tc\n0.000000 0.000000 0.000000 Tc\n-0.000000 0.315971 0.750000 Br\n-0.000000 0.684030 0.250000 Br\n0.684029 0.684030 0.750000 Br\n0.315970 0.000000 0.750000 Br\n0.315970 0.315971 0.250000 Br\n0.684029 0.000000 0.250000 Br\n",
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"elements": [
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"volume": 218.69123182467905,
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"formula_full": "Tc2 Br6",
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},
{
"id": "jvasp-117635",
"created_at": "2022-09-04T14:38:36.293050Z",
"updated_at": "2022-09-04T14:38:36.293070Z",
"structure_string": "Y1 Be1 Br1\n1.0\n3.533025 0.300283 0.000000\n-0.568805 6.699998 0.000000\n0.000000 0.000000 3.439770\nY Be Br\n1 1 1\ndirect\n-0.250230 0.428780 0.000000 Y\n0.249731 -0.241780 0.000000 Be\n0.249833 0.085027 0.000000 Br\n",
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},
{
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"created_at": "2022-09-04T14:36:12.858376Z",
"updated_at": "2022-09-04T14:36:12.858412Z",
"structure_string": "Tl4 Au2\n1.0\n-3.886161 3.886161 2.715270\n3.886161 -3.886161 2.715270\n3.886161 3.886161 -2.715270\nTl Au\n4 2\ndirect\n0.651935 0.151935 0.803871 Tl\n0.848064 0.651935 0.500000 Tl\n0.151935 0.348064 0.500000 Tl\n0.348065 0.848064 0.196129 Tl\n0.000000 0.000000 0.000000 Au\n0.500000 0.500000 0.000000 Au\n",
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{
"id": "jvasp-38576",
"created_at": "2022-09-04T14:37:58.484942Z",
"updated_at": "2022-09-04T14:37:58.484966Z",
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}
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}