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{
"id": "jvasp-44438",
"created_at": "2022-09-04T14:36:32.859962Z",
"updated_at": "2022-09-04T14:36:32.859989Z",
"structure_string": "Li4 Co6 Sn2 O16\n1.0\n5.748433 0.000027 -0.000005\n-2.874193 4.978248 0.000010\n0.000009 -0.000015 9.459427\nLi Co Sn O\n4 6 2 16\ndirect\n0.333331 0.666679 0.893424 Li\n-0.000052 -0.000011 0.996026 Li\n0.000053 0.000042 0.496026 Li\n0.666670 0.333349 0.393424 Li\n0.830718 0.661416 0.715054 Co\n0.338616 0.169317 0.715054 Co\n0.830715 0.169323 0.715056 Co\n0.169286 0.338608 0.215055 Co\n0.169283 0.830698 0.215054 Co\n0.661385 0.830702 0.215054 Co\n0.333367 0.666688 0.493520 Sn\n0.666635 0.333323 0.993520 Sn\n0.311704 0.155864 0.104491 O\n0.844103 0.688246 0.104507 O\n0.666680 0.333354 0.612026 O\n0.515328 0.030653 0.830817 O\n0.515328 0.484705 0.830818 O\n0.688297 0.844160 0.604492 O\n0.484673 0.515325 0.330816 O\n0.030651 0.515341 0.330834 O\n0.155893 0.311772 0.604505 O\n0.000012 0.000010 0.807794 O\n-0.000012 -0.000003 0.307794 O\n0.333321 0.666673 0.112026 O\n0.969350 0.484691 0.830834 O\n0.155899 0.844142 0.604507 O\n0.484673 0.969377 0.330817 O\n0.844107 0.155878 0.104506 O\n",
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{
"id": "jvasp-107114",
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"structure_string": "K2 Tm1 Cu1 Cl6\n1.0\n6.219734 -0.000000 3.590965\n2.073245 5.864021 3.590965\n-0.000000 -0.000000 7.181930\nK Tm Cu Cl\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Tm\n0.499999 0.500000 0.500000 Cu\n0.746402 0.253597 0.253597 Cl\n0.253597 0.253597 0.746403 Cl\n0.253597 0.746403 0.746403 Cl\n0.253597 0.746403 0.253597 Cl\n0.746402 0.253597 0.746402 Cl\n0.746402 0.746403 0.253597 Cl\n",
"nsites": 10,
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"volume": 261.944024891198,
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"formula_full": "K2 Tm1 Cu1 Cl6",
"formula_reduced": "K2TmCuCl6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-43297",
"created_at": "2022-09-04T14:36:31.696219Z",
"updated_at": "2022-09-04T14:36:31.696238Z",
"structure_string": "Li4 V6 Fe2 O16\n1.0\n5.703666 -0.000023 -0.000495\n-2.851854 4.939555 0.000991\n0.000799 -0.001383 9.422460\nLi V Fe O\n4 6 2 16\ndirect\n0.333335 0.666684 0.889786 Li\n0.000157 0.000067 0.994750 Li\n0.999845 0.999912 0.494751 Li\n0.666667 0.333350 0.389786 Li\n0.824296 0.648685 0.712074 V\n0.351229 0.175631 0.712037 V\n0.824295 0.175638 0.712071 V\n0.175707 0.351345 0.212070 V\n0.175707 0.824390 0.212074 V\n0.648773 0.824403 0.212037 V\n0.333313 0.666667 0.487342 Fe\n0.666690 0.333354 0.987342 Fe\n0.337706 0.168862 0.104782 O\n0.831233 0.662403 0.104759 O\n0.666637 0.333335 0.588850 O\n0.520185 0.040468 0.844889 O\n0.520186 0.479745 0.844892 O\n0.662296 0.831157 0.604782 O\n0.479817 0.520285 0.344889 O\n0.040459 0.520244 0.344886 O\n0.168766 0.337611 0.604752 O\n0.999943 -0.000013 0.808054 O\n0.000059 0.000045 0.308054 O\n0.333365 0.666699 0.088850 O\n0.959543 0.479786 0.844886 O\n0.168770 0.831172 0.604759 O\n0.479817 0.959561 0.344892 O\n0.831236 0.168846 0.104752 O\n",
"nsites": 28,
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],
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"density_atomic": 0.10547579704583575,
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"formula_full": "Li4 V6 Fe2 O16",
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"formula_anonymous": "AB2C3D8",
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},
{
"id": "jvasp-98377",
"created_at": "2022-09-04T14:36:14.832808Z",
"updated_at": "2022-09-04T14:36:14.832826Z",
"structure_string": "Mg4 Ge2 B4 Rh10\n1.0\n2.929302 0.000000 0.000000\n-0.000000 9.392835 0.000000\n0.000000 0.000000 9.392835\nMg Ge B Rh\n4 2 4 10\ndirect\n0.000000 0.674429 0.174429 Mg\n0.000000 0.825570 0.674429 Mg\n0.000000 0.174429 0.325571 Mg\n0.000000 0.325571 0.825570 Mg\n0.000000 0.500000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.000000 0.874856 0.374856 B\n0.000000 0.625143 0.874856 B\n0.000000 0.374856 0.125144 B\n0.000000 0.125144 0.625143 B\n0.500000 0.213034 0.072888 Rh\n0.500000 0.427112 0.286966 Rh\n0.500000 0.572887 0.713034 Rh\n0.500000 0.286966 0.572887 Rh\n0.500000 0.713034 0.427112 Rh\n0.500000 0.786966 0.927112 Rh\n0.500000 0.072888 0.786966 Rh\n0.500000 0.927112 0.213034 Rh\n0.500000 0.000000 0.500000 Rh\n0.500000 0.500000 0.000000 Rh\n",
"nsites": 20,
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],
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"density": 8.44794208289213,
"density_atomic": 0.07738779292208954,
"volume": 258.43869226423186,
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},
{
"id": "jvasp-103970",
"created_at": "2022-09-04T14:36:33.007612Z",
"updated_at": "2022-09-04T14:36:33.007645Z",
"structure_string": "Cd1 H10 C7 O4\n1.0\n3.749029 -0.064285 -0.457072\n-0.772384 4.272012 -0.200783\n0.089709 0.008827 11.199257\nCd H C O\n1 10 7 4\ndirect\n0.214424 0.960671 0.799042 Cd\n0.464503 0.744463 0.396579 H\n0.585082 0.708240 0.171707 H\n0.048408 0.710850 0.217972 H\n0.871735 0.225192 0.329266 H\n0.412237 0.219391 0.281444 H\n0.514668 0.165004 0.069861 H\n0.969220 0.164336 0.115111 H\n0.272822 0.222429 0.490896 H\n0.727160 0.235083 0.547005 H\n0.919640 0.738106 0.449543 H\n0.487018 0.563765 0.635091 C\n0.531488 0.384772 0.520749 C\n0.654117 0.585989 0.418894 C\n0.676793 0.379329 0.306619 C\n0.779840 0.556447 0.196576 C\n0.780545 0.322846 0.090504 C\n0.889582 0.446654 0.973041 C\n0.094420 0.714356 0.972850 O\n0.252191 0.443248 0.701770 O\n0.671847 0.841928 0.662456 O\n0.783534 0.259865 0.877660 O\n",
"nsites": 22,
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"elements": [
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"C",
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],
"chemical_system": "C-Cd-H-O",
"density": 2.5099994947725244,
"density_atomic": 0.12290766618261342,
"volume": 178.9961577116996,
"volume_molar": 4.8997275329046115,
"formula_full": "Cd1 H10 C7 O4",
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},
{
"id": "jvasp-91862",
"created_at": "2022-09-04T14:36:11.193440Z",
"updated_at": "2022-09-04T14:36:11.193468Z",
"structure_string": "Mn1 Cu2 Sn1 S4\n1.0\n5.500707 0.000000 0.000000\n0.000000 5.500707 0.000000\n-2.750354 -2.750354 5.423307\nMn Cu Sn S\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Mn\n0.750001 0.250001 0.500000 Cu\n0.250001 0.750001 0.500000 Cu\n0.500000 0.500000 0.000000 Sn\n0.892429 0.892429 0.268270 S\n0.375842 0.375842 0.268270 S\n0.107573 0.624160 0.731731 S\n0.624160 0.107573 0.731731 S\n",
"nsites": 8,
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],
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"density_atomic": 0.048751588659978924,
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"formula_full": "Mn1 Cu2 Sn1 S4",
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"formula_anonymous": "ABC2D4",
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},
{
"id": "jvasp-99960",
"created_at": "2022-09-04T14:36:32.794495Z",
"updated_at": "2022-09-04T14:36:32.794529Z",
"structure_string": "Mn2 Cu1 Ni1 Sb2\n1.0\n4.069143 0.003950 6.136374\n1.852639 3.622937 6.136374\n0.006450 0.003950 7.362947\nMn Cu Ni Sb\n2 1 1 2\ndirect\n0.252826 0.252826 0.252826 Mn\n0.747412 0.747413 0.747412 Mn\n0.875441 0.875442 0.875441 Cu\n0.374438 0.374439 0.374438 Ni\n0.002311 0.002311 0.002311 Sb\n0.497570 0.497571 0.497570 Sb\n",
"nsites": 6,
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"spacegroup": 160
},
{
"id": "jvasp-100095",
"created_at": "2022-09-04T14:36:38.929925Z",
"updated_at": "2022-09-04T14:36:38.929952Z",
"structure_string": "Rb2 Nd1 Cu1 Cl6\n1.0\n6.409200 -0.000000 3.700354\n2.136400 6.042652 3.700354\n0.000000 0.000000 7.400707\nRb Nd Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Cu\n0.759191 0.240809 0.240809 Cl\n0.240809 0.240809 0.759191 Cl\n0.240809 0.759190 0.759191 Cl\n0.240809 0.759190 0.240809 Cl\n0.759191 0.240809 0.759190 Cl\n0.759191 0.759190 0.240809 Cl\n",
"nsites": 10,
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],
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"formula_full": "Rb2 Nd1 Cu1 Cl6",
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"spacegroup": 225
},
{
"id": "jvasp-87138",
"created_at": "2022-09-04T14:36:14.109030Z",
"updated_at": "2022-09-04T14:36:14.109041Z",
"structure_string": "Sr1 Ge1 Te1 O6\n1.0\n5.148039 0.000000 -0.000000\n-2.574020 4.458332 0.000000\n0.000000 -0.000000 5.422226\nSr Ge Te O\n1 1 1 6\ndirect\n0.000000 0.000000 0.000000 Sr\n0.666667 0.333333 0.500000 Ge\n0.333333 0.666667 0.500000 Te\n0.382263 0.378418 0.701621 O\n0.621582 0.003844 0.701621 O\n0.996156 0.617737 0.701621 O\n0.382263 0.003844 0.298380 O\n0.996156 0.378418 0.298380 O\n0.621581 0.617737 0.298380 O\n",
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"volume": 124.44912561010453,
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{
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"created_at": "2022-09-04T14:36:31.833432Z",
"updated_at": "2022-09-04T14:36:31.833458Z",
"structure_string": "Li3 Fe3 P3 O12\n1.0\n2.606321 -4.514281 0.000000\n2.606321 4.514281 -0.000000\n-0.000000 0.000000 12.971233\nLi Fe P O\n3 3 3 12\ndirect\n0.000000 0.000000 0.166667 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.833333 Li\n-0.000000 0.500000 0.666667 Fe\n0.500000 0.500000 0.333333 Fe\n0.500000 -0.000000 0.000000 Fe\n-0.000000 0.500000 0.166667 P\n0.500000 0.500000 0.833333 P\n0.500000 -0.000000 0.500000 P\n0.780697 0.598066 0.766816 O\n0.817369 0.598066 0.233184 O\n0.401933 0.219302 0.899851 O\n0.401933 0.182631 0.433483 O\n0.598066 0.817369 0.433483 O\n0.219302 0.817369 0.566517 O\n0.219302 0.401933 0.766816 O\n0.182631 0.401933 0.233184 O\n0.817369 0.219302 0.100149 O\n0.182631 0.780697 0.100149 O\n0.598066 0.780697 0.899851 O\n0.780697 0.182631 0.566517 O\n",
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},
{
"id": "jvasp-103199",
"created_at": "2022-09-04T14:36:32.780612Z",
"updated_at": "2022-09-04T14:36:32.780626Z",
"structure_string": "Rb2 In1 As1 F6\n1.0\n5.662213 -0.000000 3.269079\n1.887405 5.338386 3.269079\n0.000000 0.000000 6.538160\nRb In As F\n2 1 1 6\ndirect\n0.749999 0.750001 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.499999 0.500000 0.500000 In\n0.000000 0.000000 0.000000 As\n0.775729 0.224270 0.224270 F\n0.224270 0.224270 0.775730 F\n0.224269 0.775731 0.775730 F\n0.224269 0.775731 0.224270 F\n0.775729 0.224270 0.775730 F\n0.775729 0.775731 0.224271 F\n",
"nsites": 10,
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],
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"density_atomic": 0.05059973941428088,
"volume": 197.6294762731066,
"volume_molar": 11.90152524441728,
"formula_full": "Rb2 In1 As1 F6",
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"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-100323",
"created_at": "2022-09-04T14:36:38.420154Z",
"updated_at": "2022-09-04T14:36:38.420171Z",
"structure_string": "Y3 Mn3 Ga2 Si1\n1.0\n6.938162 -0.000000 -0.000000\n-3.469082 6.008625 0.000000\n-0.000000 0.000000 4.138747\nY Mn Ga Si\n3 3 2 1\ndirect\n0.577420 0.996969 0.500000 Y\n0.419550 0.422581 0.500000 Y\n0.003032 0.580450 0.500000 Y\n0.223473 0.989885 0.000000 Mn\n0.766412 0.776528 0.000000 Mn\n0.010116 0.233589 0.000000 Mn\n0.000000 0.000000 0.500000 Ga\n0.666667 0.333333 0.000000 Ga\n0.333333 0.666668 0.000000 Si\n",
"nsites": 9,
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],
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"formula_full": "Y3 Mn3 Ga2 Si1",
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"formula_anonymous": "AB2C3D3",
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}
]
}