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{
"id": "jvasp-119655",
"created_at": "2022-09-04T14:38:51.775190Z",
"updated_at": "2022-09-04T14:38:51.775226Z",
"structure_string": "La3 Sm1 Fe4 O12\n1.0\n7.706400 -0.000000 0.000000\n0.000000 5.465287 0.016441\n-0.000000 0.003149 5.474011\nLa Sm Fe O\n3 1 4 12\ndirect\n-0.000000 0.003906 0.969560 La\n0.500000 0.505404 0.527683 La\n0.500000 0.994422 0.031128 La\n-0.000000 0.490771 0.458445 Sm\n0.248576 0.500803 0.998967 Fe\n0.751827 0.999675 0.501050 Fe\n0.751424 0.500803 0.998967 Fe\n0.248173 0.999675 0.501050 Fe\n-0.000000 0.921001 0.504933 O\n-0.000000 0.559380 0.016367 O\n0.209351 0.283156 0.712939 O\n0.785559 0.222091 0.226087 O\n0.718854 0.722406 0.282134 O\n0.790650 0.283156 0.712939 O\n0.281147 0.722406 0.282134 O\n0.717878 0.784383 0.780287 O\n0.500000 0.438671 0.992178 O\n0.214441 0.222091 0.226087 O\n0.282122 0.784383 0.780287 O\n0.500000 0.061428 0.496772 O\n",
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{
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"structure_string": "N6 O12\n1.0\n6.307969 0.000000 -2.230204\n-3.153985 5.462862 -2.230204\n-0.000000 -0.000000 6.690612\nN O\n6 12\ndirect\n0.381226 0.000000 0.381226 N\n0.000000 0.618774 0.618775 N\n0.381226 0.381225 0.000000 N\n0.618775 0.618774 0.000001 N\n0.000000 0.381225 0.381226 N\n0.618774 0.000000 0.618775 N\n0.822446 0.143611 0.678837 O\n0.143611 0.321165 0.464775 O\n0.321165 0.464774 0.143611 O\n0.678837 0.535225 0.856390 O\n0.856389 0.321165 0.177555 O\n0.321165 0.177554 0.856389 O\n0.856390 0.678836 0.535226 O\n0.177554 0.856389 0.321165 O\n0.143611 0.678836 0.822446 O\n0.464775 0.143611 0.321165 O\n0.678837 0.822446 0.143612 O\n0.535226 0.856389 0.678837 O\n",
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"formula_full": "N6 O12",
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},
{
"id": "jvasp-50074",
"created_at": "2022-09-04T14:36:59.716559Z",
"updated_at": "2022-09-04T14:36:59.716587Z",
"structure_string": "Ho4 Ti4 O12\n1.0\n5.301951 0.000000 0.000000\n0.000000 5.689907 0.000000\n0.000000 0.000000 7.642612\nHo Ti O\n4 4 12\ndirect\n0.977584 0.926714 0.758042 Ho\n0.522416 0.426714 0.758042 Ho\n0.477584 0.573287 0.258042 Ho\n0.022416 0.073286 0.258042 Ho\n0.000001 0.500010 0.508052 Ti\n0.499999 0.000009 0.508052 Ti\n0.500001 0.999991 0.008052 Ti\n-0.000001 0.499991 0.008052 Ti\n0.187871 0.804155 0.067184 O\n0.312148 0.304196 0.448938 O\n0.312129 0.304155 0.067184 O\n0.376565 0.046437 0.758055 O\n0.623435 0.953564 0.258055 O\n0.812129 0.195845 0.567184 O\n0.687871 0.695845 0.567184 O\n0.812148 0.195805 0.948938 O\n0.187852 0.804196 0.448938 O\n0.876565 0.453564 0.258055 O\n0.687852 0.695805 0.948938 O\n0.123435 0.546437 0.758055 O\n",
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"elements": [
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],
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"density": 7.513227265349285,
"density_atomic": 0.08674557018740048,
"volume": 230.559323741755,
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"formula_full": "Ho4 Ti4 O12",
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"formula_anonymous": "ABC3",
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"spacegroup": 62
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{
"id": "jvasp-57300",
"created_at": "2022-09-04T14:38:17.316112Z",
"updated_at": "2022-09-04T14:38:17.316122Z",
"structure_string": "K4 Na2 Fe2 O6\n1.0\n6.303675 0.000000 -0.000000\n-3.151837 5.466502 0.000000\n0.000000 0.000000 6.690956\nK Na Fe O\n4 2 2 6\ndirect\n0.250000 0.000000 0.661571 K\n0.749999 0.000000 0.338429 K\n0.749999 0.500000 0.000000 K\n0.250000 0.500000 0.000000 K\n0.250000 0.500000 0.500000 Na\n0.749999 0.500000 0.500000 Na\n0.250000 0.000000 0.168254 Fe\n0.749999 0.000000 0.831747 Fe\n0.894930 0.289860 0.685051 O\n0.500000 0.000000 0.000000 O\n0.605068 0.710139 0.685051 O\n0.105069 0.710139 0.314950 O\n0.000000 0.000000 0.000000 O\n0.394930 0.289860 0.314950 O\n",
"nsites": 14,
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"density_atomic": 0.06072066739621475,
"volume": 230.56400069925357,
"volume_molar": 9.917777617140311,
"formula_full": "K4 Na2 Fe2 O6",
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"formula_anonymous": "ABC2D3",
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{
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"created_at": "2022-09-04T14:36:20.403319Z",
"updated_at": "2022-09-04T14:36:20.403338Z",
"structure_string": "Ba4 Cu1 Re1\n1.0\n0.000000 4.867032 4.867032\n4.867032 -0.000000 4.867032\n4.867032 4.867032 0.000000\nBa Cu Re\n4 1 1\ndirect\n0.122115 0.625962 0.625962 Ba\n0.625962 0.625962 0.625962 Ba\n0.625962 0.122115 0.625962 Ba\n0.625962 0.625962 0.122115 Ba\n0.250000 0.250000 0.250000 Cu\n0.000000 0.000000 0.000000 Re\n",
"nsites": 6,
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],
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"density_atomic": 0.026021279627422195,
"volume": 230.58051279219092,
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"formula_full": "Ba4 Cu1 Re1",
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"spacegroup": 216
},
{
"id": "jvasp-41030",
"created_at": "2022-09-04T14:37:42.051856Z",
"updated_at": "2022-09-04T14:37:42.051873Z",
"structure_string": "Ag4 Cl6\n1.0\n-6.635291 0.000000 0.000000\n3.317645 -5.746330 0.000000\n-3.317645 1.915444 6.047650\nAg Cl\n4 6\ndirect\n0.657347 0.342654 0.027961 Ag\n0.842653 0.157348 0.472040 Ag\n0.157346 0.842653 0.527960 Ag\n0.342654 0.657348 0.972040 Ag\n0.929685 0.429684 0.250000 Cl\n0.570316 0.749999 0.250000 Cl\n0.250000 0.070316 0.250000 Cl\n0.750001 0.929685 0.749999 Cl\n0.429684 0.250000 0.749999 Cl\n0.070316 0.570316 0.749999 Cl\n",
"nsites": 10,
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],
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"density": 4.6390219711351826,
"density_atomic": 0.04336734288748473,
"volume": 230.58825683521124,
"volume_molar": 13.886349402646744,
"formula_full": "Ag4 Cl6",
"formula_reduced": "Ag2Cl3",
"formula_anonymous": "A2B3",
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"spacegroup": 167
},
{
"id": "jvasp-117126",
"created_at": "2022-09-04T14:38:50.780919Z",
"updated_at": "2022-09-04T14:38:50.780953Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n8.721282 -0.033527 3.954861\n8.269782 2.769945 3.954861\n0.087032 0.014017 9.478349\nLi Mn Co O\n8 2 4 14\ndirect\n0.500001 0.499999 -0.000000 Li\n0.210717 0.210716 0.150777 Li\n0.934005 0.934001 0.292505 Li\n0.627871 0.627869 0.439131 Li\n0.372130 0.372129 0.560869 Li\n0.065996 0.065997 0.707495 Li\n0.789284 0.789282 0.849223 Li\n-0.000001 0.000001 0.500000 Li\n0.143711 0.143713 0.929042 Mn\n0.856290 0.856285 0.070958 Mn\n0.714396 0.714394 0.641789 Co\n0.429826 0.429826 0.780742 Co\n0.570175 0.570173 0.219258 Co\n0.285605 0.285605 0.358211 Co\n0.955951 0.955948 0.897335 O\n0.613911 0.613910 0.825782 O\n0.324948 0.324949 0.970937 O\n0.044050 0.044050 0.102665 O\n0.756950 0.756947 0.251980 O\n0.470410 0.470408 0.377861 O\n0.187855 0.187855 0.537398 O\n0.896363 0.896360 0.691887 O\n0.386089 0.386088 0.174218 O\n0.103638 0.103638 0.308113 O\n0.812146 0.812143 0.462602 O\n0.529591 0.529590 0.622139 O\n0.243051 0.243052 0.748020 O\n0.675053 0.675049 0.029063 O\n",
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"Co",
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],
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"volume": 230.6109393008538,
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"formula_full": "Li8 Mn2 Co4 O14",
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"formula_anonymous": "AB2C4D7",
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{
"id": "jvasp-90208",
"created_at": "2022-09-04T14:35:49.181350Z",
"updated_at": "2022-09-04T14:35:49.181381Z",
"structure_string": "Er6 Mn1 Te2\n1.0\n0.000000 0.000000 -3.994996\n-4.082046 -7.070312 0.000000\n-4.082458 7.070549 0.000000\nEr Mn Te\n6 1 2\ndirect\n0.500000 0.611173 0.000000 Er\n0.500000 0.388851 0.388860 Er\n0.500000 -0.000008 0.611141 Er\n0.000000 0.233215 0.000000 Er\n0.000000 0.766729 0.766701 Er\n0.000000 0.000028 0.233299 Er\n0.500000 0.999911 0.000001 Mn\n0.000000 0.333355 0.666709 Te\n0.000000 0.666647 0.333292 Te\n",
"nsites": 9,
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"elements": [
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"Mn",
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],
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"density": 9.459118263094746,
"density_atomic": 0.0390256816231052,
"volume": 230.61736850411705,
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"formula_full": "Er6 Mn1 Te2",
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"formula_anonymous": "AB2C6",
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"spacegroup": 189
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{
"id": "jvasp-65081",
"created_at": "2022-09-04T14:36:06.907677Z",
"updated_at": "2022-09-04T14:36:06.907698Z",
"structure_string": "K4 Be1 W1\n1.0\n0.000000 4.867314 4.867314\n4.867314 -0.000000 4.867314\n4.867314 4.867314 0.000000\nK Be W\n4 1 1\ndirect\n0.125958 0.624680 0.624680 K\n0.624680 0.624680 0.624680 K\n0.624680 0.125958 0.624680 K\n0.624680 0.624680 0.125958 K\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 W\n",
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},
{
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"created_at": "2022-09-04T14:35:44.990378Z",
"updated_at": "2022-09-04T14:35:44.990402Z",
"structure_string": "Li2 In2 Si4 O12\n1.0\n5.254523 0.001684 1.400176\n1.659342 6.512644 0.515847\n0.002765 -0.022189 6.740442\nLi In Si O\n2 2 4 12\ndirect\n0.749999 0.238646 0.761354 Li\n0.250000 0.761353 0.238647 Li\n0.749999 0.891077 0.108923 In\n0.249999 0.108922 0.891078 In\n0.781690 0.781368 0.611838 Si\n0.218309 0.218630 0.388164 Si\n0.281690 0.611836 0.781370 Si\n0.718309 0.388163 0.218631 Si\n0.042592 0.623128 0.667942 O\n0.542592 0.667941 0.623129 O\n0.164609 0.793728 0.959565 O\n0.124773 0.131467 0.617532 O\n0.835389 0.206271 0.040436 O\n0.957407 0.376871 0.332059 O\n0.335389 0.040435 0.206272 O\n0.875225 0.868531 0.382469 O\n0.624773 0.617531 0.131468 O\n0.375225 0.382468 0.868533 O\n0.457407 0.332058 0.376872 O\n0.664609 0.959564 0.793729 O\n",
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],
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"formula_full": "Li2 In2 Si4 O12",
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{
"id": "jvasp-58011",
"created_at": "2022-09-04T14:37:30.638980Z",
"updated_at": "2022-09-04T14:37:30.639007Z",
"structure_string": "Ba2 Y1 Tl1 Sn2 O7\n1.0\n4.227226 0.000000 0.000000\n0.000000 4.227226 -0.000000\n0.000000 -0.000000 12.906522\nBa Y Tl Sn O\n2 1 1 2 7\ndirect\n0.500000 0.500000 0.190141 Ba\n0.500000 0.500000 0.809858 Ba\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Tl\n0.000000 0.000000 0.369445 Sn\n0.000000 0.000000 0.630555 Sn\n0.000000 0.000000 0.211479 O\n0.000000 0.500000 0.391624 O\n0.500000 0.000000 0.391624 O\n0.500000 0.000000 0.608376 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.608376 O\n0.000000 0.000000 0.788521 O\n",
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"volume": 230.63231603591083,
"volume_molar": 10.683848238254308,
"formula_full": "Ba2 Y1 Tl1 Sn2 O7",
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{
"id": "jvasp-55806",
"created_at": "2022-09-04T14:38:33.979343Z",
"updated_at": "2022-09-04T14:38:33.979366Z",
"structure_string": "K2 Mn2 P2 H4 O10\n1.0\n4.861874 0.000000 0.000000\n0.000000 5.703418 0.000000\n0.000000 0.000000 8.317321\nK Mn P H O\n2 2 2 4 10\ndirect\n0.628104 0.500000 0.458423 K\n0.128105 0.000000 0.541577 K\n0.522970 0.500000 0.019992 Mn\n0.022970 0.000000 0.980008 Mn\n0.083397 0.500000 0.778574 P\n0.583397 0.000000 0.221426 P\n0.073178 0.361382 0.202152 H\n0.573177 0.138618 0.797848 H\n0.073178 0.638618 0.202152 H\n0.573177 0.861382 0.797848 H\n0.725027 0.781519 0.138394 O\n0.194448 0.500000 0.214205 O\n0.694448 0.000000 0.785795 O\n0.272435 0.000000 0.184868 O\n0.772435 0.500000 0.815132 O\n0.635233 0.000000 0.402433 O\n0.135233 0.500000 0.597567 O\n0.725027 0.218482 0.138394 O\n0.225027 0.281519 0.861606 O\n0.225027 0.718482 0.861606 O\n",
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"formula_full": "K2 Mn2 P2 H4 O10",
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]
}