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{
"id": "jvasp-107785",
"created_at": "2022-09-04T14:35:58.617225Z",
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{
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{
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"structure_string": "Cr2 O2\n1.0\n2.820575 -0.681113 -0.645944\n-2.000149 3.464360 1.291890\n-1.194766 2.069393 6.279060\nCr O\n2 2\ndirect\n0.000000 0.000025 0.900000 Cr\n-0.000003 0.000024 0.399999 Cr\n0.499992 0.750022 0.150001 O\n0.500004 0.250028 0.650001 O\n",
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"formula_full": "Cr2 O2",
"formula_reduced": "CrO",
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{
"id": "jvasp-42607",
"created_at": "2022-09-04T14:37:29.035231Z",
"updated_at": "2022-09-04T14:37:29.035251Z",
"structure_string": "Cr8 O8\n1.0\n5.534065 -0.000000 -0.000000\n0.000000 5.534065 0.000000\n0.000000 0.000000 5.684835\nCr O\n8 8\ndirect\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n-0.000000 0.500000 0.749972 Cr\n0.252117 0.532229 0.249996 Cr\n0.467771 0.252117 0.750005 Cr\n0.500000 0.000000 0.250029 Cr\n0.532229 0.747884 0.750005 Cr\n0.747884 0.467771 0.249996 Cr\n0.195702 0.303518 0.983663 O\n0.195727 0.303501 0.516311 O\n0.303518 0.804299 0.016338 O\n0.303501 0.804274 0.483690 O\n0.696483 0.195702 0.016338 O\n0.696499 0.195727 0.483690 O\n0.804299 0.696483 0.983663 O\n0.804274 0.696499 0.516311 O\n",
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"density": 5.188154259885813,
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"formula_full": "Cr8 O8",
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"spacegroup": 84
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{
"id": "jvasp-104986",
"created_at": "2022-09-04T14:37:00.287910Z",
"updated_at": "2022-09-04T14:37:00.287929Z",
"structure_string": "Cr4 O4\n1.0\n2.965675 -0.104904 0.040680\n-2.831124 5.226093 2.956198\n-0.087132 -0.077582 6.007332\nCr O\n4 4\ndirect\n0.599986 0.500011 0.900002 Cr\n0.099990 0.500016 0.399998 Cr\n0.099987 0.000011 0.900002 Cr\n0.599988 0.000013 0.400000 Cr\n0.974822 0.374905 0.149985 O\n0.474828 0.874909 0.149984 O\n0.725159 0.125122 0.650013 O\n0.225156 0.625120 0.650014 O\n",
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"volume": 92.05749424663732,
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"formula_full": "Cr4 O4",
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"formula_anonymous": "AB",
"energy_above_hull": 1.63790045,
"spacegroup": 131
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{
"id": "jvasp-114829",
"created_at": "2022-09-04T14:38:43.038406Z",
"updated_at": "2022-09-04T14:38:43.038444Z",
"structure_string": "Cr1 N1 O3\n1.0\n2.366498 1.366298 2.614813\n-2.366498 1.366298 2.614813\n0.000000 -2.732596 2.614813\nCr N O\n1 1 3\ndirect\n0.076950 0.076950 0.076954 Cr\n0.502060 0.502060 0.502062 N\n0.885858 0.418264 0.418266 O\n0.418264 0.418264 0.885860 O\n0.418264 0.885858 0.418266 O\n",
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"elements": [
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"density": 3.731765094448212,
"density_atomic": 0.09856586648269794,
"volume": 50.72750008115325,
"volume_molar": 6.1097629178323265,
"formula_full": "Cr1 N1 O3",
"formula_reduced": "CrNO3",
"formula_anonymous": "ABC3",
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"spacegroup": 160
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{
"id": "jvasp-114830",
"created_at": "2022-09-04T14:38:41.350774Z",
"updated_at": "2022-09-04T14:38:41.350804Z",
"structure_string": "Cr1 N1 O2\n1.0\n-1.551560 2.458709 2.563175\n1.551560 -2.458709 2.563175\n1.551560 2.458709 -2.563175\nCr N O\n1 1 2\ndirect\n0.006544 0.006544 -0.000000 Cr\n0.637142 0.637142 -0.000000 N\n0.707083 0.478158 0.228925 O\n0.249234 0.478159 0.771077 O\n",
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"density_atomic": 0.10226947718682727,
"volume": 39.112354047657306,
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"formula_full": "Cr1 N1 O2",
"formula_reduced": "CrNO2",
"formula_anonymous": "ABC2",
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"spacegroup": 44
},
{
"id": "jvasp-106822",
"created_at": "2022-09-04T14:36:57.735981Z",
"updated_at": "2022-09-04T14:36:57.736013Z",
"structure_string": "Cr1 Ni1 Sb2\n1.0\n4.021813 0.000000 0.000000\n-2.010907 3.482992 0.000000\n-0.000000 -0.000000 5.438465\nCr Ni Sb\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Ni\n0.333332 0.666666 0.264041 Sb\n0.666666 0.333333 0.735960 Sb\n",
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"elements": [
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"density_atomic": 0.052506044571755464,
"volume": 76.18170503271384,
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"formula_full": "Cr1 Ni1 Sb2",
"formula_reduced": "CrNiSb2",
"formula_anonymous": "ABC2",
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"spacegroup": 164
},
{
"id": "jvasp-35794",
"created_at": "2022-09-04T14:37:28.904140Z",
"updated_at": "2022-09-04T14:37:28.904167Z",
"structure_string": "Cr1 Ni1 Sb1\n1.0\n2.946032 2.946032 -0.000000\n2.946032 -0.000000 -2.946032\n0.000000 2.946032 -2.946032\nCr Ni Sb\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Cr\n0.750000 0.750000 0.750000 Ni\n0.500000 0.500000 0.500000 Sb\n",
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"volume": 51.137839441972304,
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"formula_full": "Cr1 Ni1 Sb1",
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"formula_anonymous": "ABC",
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},
{
"id": "jvasp-89992",
"created_at": "2022-09-04T14:36:01.116854Z",
"updated_at": "2022-09-04T14:36:01.116881Z",
"structure_string": "Cr3 Ni3 P3\n1.0\n0.000000 0.000000 -3.523895\n-2.954587 -5.117495 0.000000\n-2.954436 5.117407 0.000000\nCr Ni P\n3 3 3\ndirect\n0.499999 0.595294 0.000001 Cr\n0.499999 0.404691 0.404732 Cr\n0.499999 0.999959 0.595270 Cr\n0.000000 0.255972 0.000000 Ni\n0.000000 0.744021 0.744032 Ni\n0.000000 -0.000010 0.255970 Ni\n0.000000 0.333319 0.666665 P\n0.000000 0.666655 0.333337 P\n0.499999 0.000000 0.000000 P\n",
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"density": 6.622702665716096,
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"volume": 106.55953893449734,
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"formula_full": "Cr3 Ni3 P3",
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{
"id": "jvasp-11474",
"created_at": "2022-09-04T14:38:03.885474Z",
"updated_at": "2022-09-04T14:38:03.885493Z",
"structure_string": "Cr2 Ni2 O8\n1.0\n4.906643 0.033402 -0.000000\n-1.853277 4.543306 0.000000\n0.000000 0.000000 6.103776\nCr Ni O\n2 2 8\ndirect\n0.641224 0.358775 0.250000 Cr\n0.358775 0.641225 0.750000 Cr\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.220251 0.263814 0.750000 O\n0.779748 0.736186 0.250000 O\n0.263814 0.220251 0.250000 O\n0.736185 0.779749 0.750000 O\n0.239334 0.760667 0.966853 O\n0.760665 0.239334 0.466853 O\n0.760665 0.239334 0.033147 O\n0.239334 0.760667 0.533148 O\n",
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"volume": 136.44554059008584,
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"formula_full": "Cr2 Ni2 O8",
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{
"id": "jvasp-52750",
"created_at": "2022-09-04T14:37:33.270904Z",
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"structure_string": "Cr1 Ni1 F6\n1.0\n4.341212 0.033968 2.953620\n1.580673 4.043358 2.953620\n0.049334 0.033968 5.250481\nCr Ni F\n1 1 6\ndirect\n0.499999 0.500001 0.500000 Cr\n0.000000 0.000000 0.000000 Ni\n0.118237 0.398661 0.740861 F\n0.398660 0.740862 0.118238 F\n0.740860 0.118239 0.398661 F\n0.259137 0.881763 0.601340 F\n0.601338 0.259140 0.881762 F\n0.881761 0.601340 0.259139 F\n",
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"volume": 91.01898781832914,
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"formula_full": "Cr1 Ni1 F6",
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"formula_anonymous": "ABC6",
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