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{
"id": "jvasp-10749",
"created_at": "2022-09-04T14:37:07.064475Z",
"updated_at": "2022-09-04T14:37:07.064487Z",
"structure_string": "Ca3 Mn2 Sb2 O12\n1.0\n0.000000 5.351631 0.004136\n7.705238 0.000000 0.000000\n0.000000 -0.031712 -5.408690\nCa Mn Sb O\n3 2 2 12\ndirect\n0.557748 0.000000 0.489291 Ca\n0.450046 0.500000 0.508711 Ca\n0.958997 0.500000 0.992487 Ca\n0.999557 0.757533 0.498262 Mn\n0.999557 0.242467 0.498262 Mn\n0.491154 0.757525 0.000898 Sb\n0.491154 0.242476 0.000898 Sb\n0.304154 0.780027 0.317094 O\n0.990292 0.000000 0.578786 O\n0.709713 0.290426 0.705411 O\n0.518901 0.500000 0.080970 O\n0.794960 0.206089 0.214041 O\n0.304154 0.219973 0.317094 O\n0.794960 0.793911 0.214041 O\n0.462878 0.000000 0.902971 O\n0.208425 0.307467 0.781476 O\n0.709713 0.709575 0.705411 O\n0.208425 0.692533 0.781476 O\n0.006278 0.500000 0.418865 O\n",
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{
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"structure_string": "Li2 Cu4 P2 O8\n1.0\n0.000000 5.183974 -0.057542\n5.321998 0.000000 0.000000\n0.000000 -5.074470 -6.221246\nLi Cu P O\n2 4 2 8\ndirect\n0.997746 0.179888 0.999290 Li\n0.997746 0.820112 0.499290 Li\n0.450469 0.839515 0.978722 Cu\n0.268933 0.267060 0.753570 Cu\n0.450468 0.160486 0.478722 Cu\n0.268933 0.732941 0.253570 Cu\n0.737245 0.665011 0.747211 P\n0.737244 0.334989 0.247211 P\n0.022339 0.818237 0.947941 O\n0.844121 0.390470 0.758062 O\n0.425222 0.677946 0.732458 O\n0.671261 0.797698 0.549518 O\n0.022339 0.181763 0.447940 O\n0.844121 0.609530 0.258062 O\n0.425221 0.322055 0.232457 O\n0.671261 0.202303 0.049518 O\n",
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"density_atomic": 0.09238271540440587,
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"formula_full": "Li2 Cu4 P2 O8",
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{
"id": "jvasp-57322",
"created_at": "2022-09-04T14:37:26.941087Z",
"updated_at": "2022-09-04T14:37:26.941123Z",
"structure_string": "Li2 Ca2 Cr2 F12\n1.0\n2.558332 -4.431162 0.000000\n2.558332 4.431162 0.000000\n0.000000 0.000000 9.811685\nLi Ca Cr F\n2 2 2 12\ndirect\n0.333333 0.666667 0.250000 Li\n0.666667 0.333333 0.750000 Li\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.666667 0.333333 0.250000 Cr\n0.333333 0.666667 0.750000 Cr\n0.363786 0.014030 0.139798 F\n0.014030 0.363786 0.639798 F\n0.650244 0.014030 0.360202 F\n0.636213 0.985969 0.860202 F\n0.985969 0.636213 0.360202 F\n0.349756 0.985969 0.639798 F\n0.014030 0.650244 0.860202 F\n0.636213 0.650243 0.639798 F\n0.985969 0.349756 0.139798 F\n0.650243 0.636213 0.139798 F\n0.363786 0.349756 0.360202 F\n0.349756 0.363786 0.860202 F\n",
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],
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"density_atomic": 0.08091413237236955,
"volume": 222.4580487023379,
"volume_molar": 7.442631569335633,
"formula_full": "Li2 Ca2 Cr2 F12",
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"spacegroup": 163
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{
"id": "jvasp-109439",
"created_at": "2022-09-04T14:37:26.930547Z",
"updated_at": "2022-09-04T14:37:26.930575Z",
"structure_string": "K2 Na1 Sb1 I6\n1.0\n7.409204 -0.000000 4.277706\n2.469735 6.985465 4.277706\n-0.000000 -0.000000 8.555412\nK Na Sb I\n2 1 1 6\ndirect\n0.749999 0.749999 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500001 Na\n0.000000 0.000000 0.000000 Sb\n0.751648 0.248352 0.248353 I\n0.248352 0.248352 0.751648 I\n0.248351 0.751648 0.751649 I\n0.248351 0.751648 0.248353 I\n0.751648 0.248352 0.751649 I\n0.751647 0.751648 0.248353 I\n",
"nsites": 10,
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"elements": [
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"density_atomic": 0.02258354929597599,
"volume": 442.8001935808129,
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"formula_full": "K2 Na1 Sb1 I6",
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"formula_anonymous": "ABC2D6",
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},
{
"id": "jvasp-28466",
"created_at": "2022-09-04T14:37:07.015178Z",
"updated_at": "2022-09-04T14:37:07.015188Z",
"structure_string": "Mo1 W2 Se4 S2\n1.0\n3.281595 0.000000 -0.000000\n-1.640797 2.841859 -0.000000\n0.000000 -0.000000 20.016525\nMo W Se S\n1 2 4 2\ndirect\n0.665818 0.331638 0.346982 Mo\n0.333742 0.667487 0.027008 W\n0.333742 0.667487 0.666957 W\n0.667084 0.334171 -0.057896 Se\n0.667080 0.334162 0.582049 Se\n0.667080 0.334162 0.111916 Se\n0.667084 0.334171 0.751860 Se\n0.332480 0.664963 0.423871 S\n0.332480 0.664963 0.270094 S\n",
"nsites": 9,
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],
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"density_atomic": 0.048213240077357146,
"volume": 186.67071504756134,
"volume_molar": 12.49063690873627,
"formula_full": "Mo1 W2 Se4 S2",
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"formula_anonymous": "AB2C2D4",
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},
{
"id": "jvasp-7877",
"created_at": "2022-09-04T14:37:07.651024Z",
"updated_at": "2022-09-04T14:37:07.651045Z",
"structure_string": "Ba1 Nd2 Co1 O5\n1.0\n3.614492 0.000004 -1.041299\n-0.746728 5.343952 -2.591972\n0.046153 0.026454 6.953920\nBa Nd Co O\n1 2 1 5\ndirect\n0.000000 0.000000 0.000000 Ba\n0.797174 0.297177 0.594356 Nd\n0.202824 0.702820 0.405643 Nd\n0.500000 0.499999 -0.000000 Co\n0.354531 0.599000 0.709079 O\n0.645466 0.400997 0.290919 O\n0.645467 0.889916 0.290918 O\n0.354532 0.110081 0.709080 O\n-0.000000 0.500000 0.000000 O\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "Ba-Co-Nd-O",
"density": 6.954470546993224,
"density_atomic": 0.06674335224255502,
"volume": 134.84489012917263,
"volume_molar": 9.022832323606803,
"formula_full": "Ba1 Nd2 Co1 O5",
"formula_reduced": "BaNd2CoO5",
"formula_anonymous": "ABC2D5",
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"spacegroup": 71
},
{
"id": "jvasp-34732",
"created_at": "2022-09-04T14:37:07.625097Z",
"updated_at": "2022-09-04T14:37:07.625111Z",
"structure_string": "H8 C2 N4 O2\n1.0\n5.029093 0.000000 0.000000\n0.000000 5.029093 -0.000000\n0.000000 0.000000 5.623888\nH C N O\n8 2 4 2\ndirect\n0.830399 0.000000 0.107460 H\n0.500000 0.669600 0.107460 H\n0.669600 0.500000 0.892540 H\n0.000000 0.169600 0.892540 H\n0.330400 0.500000 0.892540 H\n0.169600 0.000000 0.107460 H\n0.500000 0.330400 0.107460 H\n0.000000 0.830399 0.892540 H\n0.500000 0.000000 0.495002 C\n0.000000 0.500000 0.504998 C\n0.000000 0.500000 0.719184 N\n0.500000 0.000000 0.280816 N\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.000000 N\n0.000000 0.500000 0.290139 O\n0.500000 0.000000 0.709861 O\n",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.1124874277472109,
"volume": 142.23811780954085,
"volume_molar": 5.3536122930407375,
"formula_full": "H8 C2 N4 O2",
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},
{
"id": "jvasp-109876",
"created_at": "2022-09-04T14:37:26.923034Z",
"updated_at": "2022-09-04T14:37:26.923063Z",
"structure_string": "Na2 Tl1 As1 F6\n1.0\n5.645142 -0.000000 3.259224\n1.881714 5.322291 3.259224\n-0.000000 -0.000000 6.518449\nNa Tl As F\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.499999 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 As\n0.777276 0.222723 0.222723 F\n0.222723 0.222723 0.777277 F\n0.222723 0.777277 0.777277 F\n0.222723 0.777277 0.222723 F\n0.777276 0.222723 0.777276 F\n0.777276 0.777277 0.222723 F\n",
"nsites": 10,
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"density_atomic": 0.05106016818763067,
"volume": 195.8473768290975,
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"formula_full": "Na2 Tl1 As1 F6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-109898",
"created_at": "2022-09-04T14:37:26.913485Z",
"updated_at": "2022-09-04T14:37:26.913511Z",
"structure_string": "Rb2 Na1 Sc1 Cl6\n1.0\n6.318418 -0.000000 3.647940\n2.106139 5.957061 3.647940\n-0.000000 -0.000000 7.295880\nRb Na Sc 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 Na\n0.000000 0.000000 0.000000 Sc\n0.759623 0.240377 0.240377 Cl\n0.240377 0.240377 0.759623 Cl\n0.240377 0.759623 0.759623 Cl\n0.240377 0.759623 0.240377 Cl\n0.759623 0.240377 0.759623 Cl\n0.759623 0.759623 0.240377 Cl\n",
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],
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},
{
"id": "jvasp-42528",
"created_at": "2022-09-04T14:37:28.786028Z",
"updated_at": "2022-09-04T14:37:28.786045Z",
"structure_string": "Li3 Mn5 Cu2 O12\n1.0\n5.046040 0.091029 -0.080478\n2.230798 4.527069 0.080478\n-0.558583 0.880171 9.356721\nLi Mn Cu O\n3 5 2 12\ndirect\n0.315241 0.860628 0.987361 Li\n0.860629 0.315240 0.512639 Li\n0.917380 0.917380 0.750000 Li\n0.077194 0.077193 0.250000 Mn\n0.419423 0.419423 0.250000 Mn\n0.579379 0.579378 0.750000 Mn\n0.506977 0.997274 0.507156 Mn\n0.997275 0.506977 0.992844 Mn\n0.260881 0.260881 0.750000 Cu\n0.754692 0.754692 0.250000 Cu\n0.654821 0.809430 0.882378 O\n0.741397 0.425930 0.144063 O\n0.753012 0.081312 0.365433 O\n0.425930 0.741397 0.355937 O\n0.567327 0.275955 0.637606 O\n0.164388 0.309322 0.377603 O\n0.275956 0.567327 0.862394 O\n0.309323 0.164387 0.122397 O\n0.081312 0.753012 0.134566 O\n0.942134 0.259892 0.861569 O\n0.259893 0.942133 0.638430 O\n0.809430 0.654820 0.617621 O\n",
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{
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"created_at": "2022-09-04T14:37:33.975890Z",
"updated_at": "2022-09-04T14:37:33.975922Z",
"structure_string": "Cd2 Fe1 C6 N6\n1.0\n3.161556 -5.475975 0.000000\n3.161556 5.475975 -0.000000\n-0.000000 0.000000 6.377010\nCd Fe C N\n2 1 6 6\ndirect\n0.333334 0.666668 0.500144 Cd\n0.666668 0.333334 0.499856 Cd\n0.000000 0.000000 0.000000 Fe\n0.236467 -0.000078 0.175674 C\n0.763457 0.763535 0.175674 C\n0.763534 0.000078 0.824326 C\n0.000078 0.236544 0.175674 C\n0.236544 0.236467 0.824326 C\n-0.000078 0.763457 0.824326 C\n0.377960 0.999913 0.296760 N\n0.621954 0.622041 0.296760 N\n0.000088 0.378048 0.296760 N\n0.999914 0.621954 0.703240 N\n0.378048 0.377960 0.703240 N\n0.622041 0.000088 0.703240 N\n",
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"formula_full": "Cd2 Fe1 C6 N6",
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{
"id": "jvasp-11177",
"created_at": "2022-09-04T14:37:07.652859Z",
"updated_at": "2022-09-04T14:37:07.652876Z",
"structure_string": "Ba2 Nd1 Sb1 O6\n1.0\n5.300025 -0.000000 3.059971\n1.766675 4.996912 3.059971\n0.000000 0.000000 6.119943\nBa Nd Sb O\n2 1 1 6\ndirect\n0.750001 0.750000 0.749999 Ba\n0.250000 0.250000 0.250000 Ba\n0.500001 0.500000 0.499999 Nd\n0.000000 0.000000 0.000000 Sb\n0.232450 0.767550 0.767550 O\n0.232450 0.767550 0.232449 O\n0.767552 0.232449 0.767550 O\n0.232450 0.232449 0.767550 O\n0.767552 0.232449 0.232449 O\n0.767552 0.767550 0.232448 O\n",
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}
]
}