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{
"id": "jvasp-109131",
"created_at": "2022-09-04T14:38:20.101921Z",
"updated_at": "2022-09-04T14:38:20.101943Z",
"structure_string": "Yb1 Ga1 Co1 O4\n1.0\n3.375458 0.021935 7.771981\n1.632530 2.954496 7.771981\n0.036907 0.021935 8.473255\nYb Ga Co O\n1 1 1 4\ndirect\n0.998487 0.998492 0.998483 Yb\n0.784918 0.784923 0.784915 Ga\n0.213786 0.213787 0.213785 Co\n0.711941 0.711945 0.711938 O\n0.284169 0.284170 0.284168 O\n0.868344 0.868349 0.868341 O\n0.133551 0.133551 0.133550 O\n",
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{
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{
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"updated_at": "2022-09-04T14:38:13.094739Z",
"structure_string": "Mg3 Si4 H2 O12\n1.0\n2.611166 4.617393 -0.496358\n-2.643262 4.623501 0.385070\n-0.116415 -0.020447 9.430298\nMg Si H O\n3 4 2 12\ndirect\n0.000000 0.000000 0.000000 Mg\n0.666650 0.666868 0.000225 Mg\n0.333349 0.333131 0.999775 Mg\n0.236081 0.754676 0.704474 Si\n0.763918 0.245324 0.295526 Si\n0.901962 0.421834 0.704472 Si\n0.098037 0.578165 0.295528 Si\n0.595993 0.065607 0.780919 H\n0.404007 0.934393 0.219081 H\n0.450810 0.360092 0.355701 O\n0.549189 0.639907 0.644299 O\n0.984602 0.894447 0.353276 O\n0.015397 0.105552 0.646724 O\n0.915573 0.428898 0.353444 O\n0.704990 0.298532 0.118841 O\n0.040516 0.630421 0.118808 O\n0.959483 0.369578 0.881192 O\n0.629355 0.033801 0.885839 O\n0.295009 0.701467 0.881159 O\n0.084426 0.571101 0.646556 O\n0.370644 0.966198 0.114161 O\n",
"nsites": 21,
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"elements": [
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],
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"density_atomic": 0.09191755618634279,
"volume": 228.4656040835886,
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"formula_full": "Mg3 Si4 H2 O12",
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{
"id": "jvasp-47619",
"created_at": "2022-09-04T14:38:05.823946Z",
"updated_at": "2022-09-04T14:38:05.823967Z",
"structure_string": "Li2 Co1 Ni3 O8\n1.0\n-2.854226 1.647888 4.660932\n0.000000 3.295777 -4.660932\n-2.829372 -1.633539 -4.650785\nLi Co Ni O\n2 1 3 8\ndirect\n0.876225 0.123776 0.628675 Li\n0.123776 0.876225 0.371325 Li\n0.500001 0.500000 0.500000 Co\n0.500001 0.500000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 -0.000000 Ni\n0.734823 0.708507 0.761137 O\n0.734823 0.265178 0.761137 O\n0.263053 0.736948 0.789158 O\n0.291494 0.265178 0.761137 O\n0.708507 0.734823 0.238862 O\n0.736948 0.263053 0.210841 O\n0.265178 0.734822 0.238862 O\n0.265178 0.291494 0.238862 O\n",
"nsites": 14,
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"elements": [
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"density_atomic": 0.10713552059982791,
"volume": 130.675614601181,
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"formula_full": "Li2 Co1 Ni3 O8",
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"formula_anonymous": "AB2C3D8",
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{
"id": "jvasp-26767",
"created_at": "2022-09-04T14:38:29.141957Z",
"updated_at": "2022-09-04T14:38:29.141978Z",
"structure_string": "Ba4 Sn4 Hg4 S16\n1.0\n6.693170 0.000000 0.000000\n0.000000 10.876261 0.000000\n0.000000 0.000000 10.979492\nBa Sn Hg S\n4 4 4 16\ndirect\n0.037375 0.000000 0.500000 Ba\n0.537375 0.500000 0.000000 Ba\n0.569645 0.500000 0.500000 Ba\n0.069645 0.000000 0.000000 Ba\n0.537320 0.790305 0.262836 Sn\n0.037320 0.290305 0.237164 Sn\n0.037320 0.709695 0.762836 Sn\n0.537320 0.209695 0.737163 Sn\n0.517729 0.824725 0.694125 Hg\n0.017729 0.324725 0.805875 Hg\n0.517729 0.175275 0.305875 Hg\n0.017729 0.675275 0.194125 Hg\n0.249083 0.274794 0.421319 S\n0.840738 0.903777 0.756276 S\n0.297261 0.951345 0.255983 S\n0.340738 0.403777 0.743724 S\n0.840738 0.096223 0.243724 S\n0.340738 0.596223 0.256276 S\n0.797261 0.548655 0.755983 S\n0.249083 0.725206 0.578680 S\n0.763960 0.233905 0.571010 S\n0.749083 0.774794 0.078681 S\n0.297261 0.048655 0.744017 S\n0.797261 0.451345 0.244017 S\n0.749083 0.225206 0.921319 S\n0.763960 0.766095 0.428990 S\n0.263960 0.733905 0.928990 S\n0.263960 0.266095 0.071010 S\n",
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"density_atomic": 0.035031949653531284,
"volume": 799.2703882290933,
"volume_molar": 17.190424225769455,
"formula_full": "Ba4 Sn4 Hg4 S16",
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"formula_anonymous": "ABCD4",
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"spacegroup": 34
},
{
"id": "jvasp-21786",
"created_at": "2022-09-04T14:38:13.086420Z",
"updated_at": "2022-09-04T14:38:13.086441Z",
"structure_string": "Ba2 Tb1 Ir1 O6\n1.0\n5.166507 0.000000 2.982883\n1.722169 4.871029 2.982883\n0.000000 0.000000 5.965768\nTb Ba Ir O\n1 2 1 6\ndirect\n0.500000 0.500000 0.499999 Tb\n0.250000 0.250000 0.250000 Ba\n0.750001 0.750000 0.749999 Ba\n0.000000 0.000000 0.000000 Ir\n0.235521 0.764479 0.764478 O\n0.235521 0.764479 0.235521 O\n0.764479 0.235521 0.764478 O\n0.235521 0.235521 0.764479 O\n0.764479 0.235521 0.235520 O\n0.764479 0.764479 0.235520 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 7.983209296690485,
"density_atomic": 0.06660639098664367,
"volume": 150.13574301008535,
"volume_molar": 9.041385775139203,
"formula_full": "Ba2 Tb1 Ir1 O6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-26321",
"created_at": "2022-09-04T14:38:19.850091Z",
"updated_at": "2022-09-04T14:38:19.850110Z",
"structure_string": "Ba2 Dy1 Bi1 O6\n1.0\n5.324353 -0.000002 3.074018\n1.774784 5.019848 3.074016\n0.000001 -0.000002 6.148034\nBa Dy Bi O\n2 1 1 6\ndirect\n0.749999 0.750001 0.750000 Ba\n0.249999 0.250000 0.250000 Ba\n0.499999 0.500001 0.500000 Dy\n-0.000000 0.000000 -0.000000 Bi\n0.755056 0.244944 0.755057 O\n0.244942 0.244944 0.755057 O\n0.755055 0.755058 0.244944 O\n0.244942 0.755058 0.755057 O\n0.755056 0.244944 0.244944 O\n0.244942 0.755058 0.244943 O\n",
"nsites": 10,
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},
{
"id": "jvasp-45805",
"created_at": "2022-09-04T14:38:05.128865Z",
"updated_at": "2022-09-04T14:38:05.128890Z",
"structure_string": "Li8 Cr1 Fe3 O12\n1.0\n4.839255 -0.004218 -0.000412\n0.015366 4.840807 -0.000113\n0.000810 0.000096 8.253330\nLi Cr Fe O\n8 1 3 12\ndirect\n0.000000 0.499996 0.234002 Li\n0.999988 0.500002 0.923059 Li\n0.000002 -0.000005 0.251553 Li\n0.000001 0.000001 0.562484 Li\n0.499994 0.500000 0.068500 Li\n0.499996 0.500005 0.754019 Li\n0.499999 0.000000 0.418526 Li\n0.500005 0.000006 0.731867 Li\n0.000003 0.000001 0.898529 Cr\n0.499999 0.500001 0.401745 Fe\n0.500000 -0.000002 0.086660 Fe\n0.000001 0.500001 0.583453 Fe\n0.174797 0.713781 0.418515 O\n0.861141 0.252682 0.741877 O\n0.825205 0.286216 0.418514 O\n0.822386 0.214985 0.068655 O\n0.672078 0.782418 0.920096 O\n0.673777 0.715580 0.567620 O\n0.647987 0.750948 0.244262 O\n0.352015 0.249050 0.244262 O\n0.326227 0.284424 0.567618 O\n0.327924 0.217582 0.920098 O\n0.177618 0.785015 0.068653 O\n0.138860 0.747320 0.741877 O\n",
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"elements": [
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"volume": 193.3422155425702,
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"formula_full": "Li8 Cr1 Fe3 O12",
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"spacegroup": 3
},
{
"id": "jvasp-109410",
"created_at": "2022-09-04T14:38:28.255868Z",
"updated_at": "2022-09-04T14:38:28.255957Z",
"structure_string": "Cd1 Fe1 P2 S6\n1.0\n6.052712 -0.005796 0.879201\n-3.230110 5.118764 0.879201\n0.032251 0.058421 6.780218\nCd Fe P S\n1 1 2 6\ndirect\n0.668779 0.331219 0.000000 Cd\n0.325410 0.674589 0.000000 Fe\n0.055408 0.054012 0.827459 P\n0.945987 0.944590 0.172541 P\n0.111677 0.419447 0.745105 S\n0.392598 0.053198 0.743267 S\n0.946800 0.607401 0.256733 S\n0.580552 0.888321 0.254895 S\n0.740788 0.768005 0.751532 S\n0.231993 0.259211 0.248469 S\n",
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{
"id": "jvasp-25590",
"created_at": "2022-09-04T14:38:28.974386Z",
"updated_at": "2022-09-04T14:38:28.974406Z",
"structure_string": "Rb2 Be4 P6 O20\n1.0\n6.980231 0.002572 2.814560\n1.497964 6.817604 2.814560\n0.016434 0.013220 8.933679\nRb Be P O\n2 4 6 20\ndirect\n0.302153 0.697845 0.750000 Rb\n0.697846 0.302154 0.250000 Rb\n0.299205 0.216636 0.059930 Be\n0.700794 0.783363 0.940071 Be\n0.783363 0.700795 0.440071 Be\n0.216636 0.299205 0.559930 Be\n0.492776 0.869963 0.256915 P\n0.887399 0.112600 0.750000 P\n0.112599 0.887399 0.250000 P\n0.507223 0.130036 0.743085 P\n0.130036 0.507223 0.243085 P\n0.869963 0.492776 0.756916 P\n0.461507 0.088990 0.165106 O\n0.573627 0.810610 0.404370 O\n0.823903 0.270415 0.850420 O\n0.085744 0.128436 0.623205 O\n0.426372 0.189389 0.595631 O\n0.911009 0.538492 0.334894 O\n0.538492 0.911009 0.834895 O\n0.128436 0.085744 0.123205 O\n0.729584 0.176096 0.649581 O\n0.088990 0.461507 0.665106 O\n0.810610 0.573627 0.904370 O\n0.176096 0.729584 0.149581 O\n0.914255 0.871563 0.376796 O\n0.270414 0.823903 0.350420 O\n0.189389 0.426372 0.095631 O\n0.739571 0.598206 0.640733 O\n0.598206 0.739572 0.140733 O\n0.401793 0.260428 0.859268 O\n0.260427 0.401794 0.359268 O\n0.871563 0.914255 0.876796 O\n",
"nsites": 32,
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],
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"density_atomic": 0.07536747920072902,
"volume": 424.58631148818455,
"volume_molar": 7.990370414222038,
"formula_full": "Rb2 Be4 P6 O20",
"formula_reduced": "RbBe2P3O10",
"formula_anonymous": "AB2C3D10",
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"spacegroup": 15
},
{
"id": "jvasp-109233",
"created_at": "2022-09-04T14:38:19.863862Z",
"updated_at": "2022-09-04T14:38:19.863882Z",
"structure_string": "K2 Na1 Ti1 F6\n1.0\n5.132347 -0.000000 2.963162\n1.710782 4.838823 2.963162\n-0.000000 -0.000000 5.926324\nK Na Ti F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.749999 0.749999 K\n0.500000 0.500000 0.499999 Na\n0.000000 0.000000 0.000000 Ti\n0.236019 0.236019 0.763981 F\n0.236019 0.763981 0.763981 F\n0.763981 0.763981 0.236018 F\n0.236019 0.763981 0.236019 F\n0.763982 0.236019 0.763980 F\n0.763982 0.236019 0.236018 F\n",
"nsites": 10,
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],
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"density": 2.9678094218175013,
"density_atomic": 0.0679452124549008,
"volume": 147.17740424518627,
"volume_molar": 8.863230450559332,
"formula_full": "K2 Na1 Ti1 F6",
"formula_reduced": "K2NaTiF6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-51720",
"created_at": "2022-09-04T14:38:13.040720Z",
"updated_at": "2022-09-04T14:38:13.040745Z",
"structure_string": "Ba4 H4 Br4 O4\n1.0\n4.402759 -0.000000 0.000000\n-0.000000 7.598955 0.000000\n0.000000 0.000000 10.390086\nBa H Br O\n4 4 4 4\ndirect\n0.750000 0.303114 0.405164 Ba\n0.750000 0.803115 0.094836 Ba\n0.250000 0.696886 0.594836 Ba\n0.250000 0.196886 0.905165 Ba\n0.750000 0.245472 0.098028 H\n0.750000 0.745472 0.401973 H\n0.250000 0.754529 0.901973 H\n0.250000 0.254529 0.598028 H\n0.250000 0.467089 0.175995 Br\n0.250000 0.967090 0.324006 Br\n0.750000 0.532911 0.824006 Br\n0.750000 0.032911 0.675995 Br\n0.750000 0.142074 0.042183 O\n0.750000 0.642074 0.457817 O\n0.250000 0.857927 0.957817 O\n0.250000 0.357926 0.542183 O\n",
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],
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"density": 4.475784231853023,
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"volume": 347.614535747626,
"volume_molar": 13.083647903089098,
"formula_full": "Ba4 H4 Br4 O4",
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"formula_anonymous": "ABCD",
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"spacegroup": 62
}
]
}