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"results": [
{
"id": "jvasp-52375",
"created_at": "2022-09-04T14:36:55.497778Z",
"updated_at": "2022-09-04T14:36:55.497801Z",
"structure_string": "Hf1 Mn6 Sn6\n1.0\n2.698708 -4.674301 -0.000000\n2.698708 4.674301 0.000000\n-0.000000 0.000000 8.939219\nHf Mn Sn\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Hf\n0.000000 0.500000 0.752704 Mn\n0.000000 0.500000 0.247297 Mn\n0.500000 0.000000 0.752704 Mn\n0.500000 0.000000 0.247297 Mn\n0.500000 0.500000 0.752704 Mn\n0.500000 0.500000 0.247297 Mn\n0.333333 0.666667 0.000000 Sn\n0.333333 0.666667 0.500000 Sn\n0.000000 0.000000 0.674006 Sn\n0.000000 0.000000 0.325994 Sn\n0.666667 0.333333 0.000000 Sn\n0.666667 0.333333 0.500000 Sn\n",
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{
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"structure_string": "Tl2 Cl6\n1.0\n6.541849 -0.000237 1.062306\n-3.524941 5.510951 1.062306\n0.075010 0.137015 6.309013\nTl Cl\n2 6\ndirect\n0.833609 0.166390 0.000001 Tl\n0.166391 0.833609 0.000001 Tl\n0.417592 0.074956 0.251976 Cl\n0.582408 0.925042 0.748025 Cl\n0.925043 0.582407 0.748025 Cl\n0.074956 0.417591 0.251976 Cl\n0.762744 0.762744 0.256890 Cl\n0.237255 0.237254 0.743111 Cl\n",
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"formula_full": "Tl2 Cl6",
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{
"id": "jvasp-20998",
"created_at": "2022-09-04T14:38:16.709117Z",
"updated_at": "2022-09-04T14:38:16.709144Z",
"structure_string": "V4 Ga1 S8\n1.0\n5.917144 0.000000 3.416265\n1.972381 5.578737 3.416265\n-0.000000 -0.000000 6.832529\nV Ga S\n4 1 8\ndirect\n0.604094 0.187718 0.604094 V\n0.187718 0.604095 0.604094 V\n0.604094 0.604095 0.187717 V\n0.604094 0.604095 0.604094 V\n0.000000 0.000000 0.000000 Ga\n0.863274 0.410175 0.863275 S\n0.410174 0.863276 0.863274 S\n0.863274 0.863276 0.410174 S\n0.863274 0.863276 0.863274 S\n0.370561 0.888316 0.370560 S\n0.370561 0.370561 0.370561 S\n0.370561 0.370561 0.888315 S\n0.888315 0.370561 0.370560 S\n",
"nsites": 13,
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"elements": [
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],
"chemical_system": "Ga-S-V",
"density": 3.9021398655091657,
"density_atomic": 0.05763865558217284,
"volume": 225.54308161241693,
"volume_molar": 10.44809373010879,
"formula_full": "V4 Ga1 S8",
"formula_reduced": "V4GaS8",
"formula_anonymous": "AB4C8",
"energy_above_hull": 2.9595145480769234,
"spacegroup": 216
},
{
"id": "jvasp-101209",
"created_at": "2022-09-04T14:36:48.313493Z",
"updated_at": "2022-09-04T14:36:48.313520Z",
"structure_string": "Cr1 Cu1 P2 Se6\n1.0\n6.203995 -0.003477 0.882800\n-3.289466 5.260130 0.882800\n0.035816 0.064598 6.935609\nCr Cu P Se\n1 1 2 6\ndirect\n0.331542 0.668457 0.000000 Cr\n0.675528 0.324471 0.000000 Cu\n0.052676 0.054251 0.832467 P\n0.945747 0.947324 0.167533 P\n0.096613 0.437753 0.752552 Se\n0.418131 0.063805 0.750679 Se\n0.936194 0.581868 0.249322 Se\n0.562246 0.903387 0.247449 Se\n0.721051 0.739733 0.754283 Se\n0.260267 0.278949 0.245717 Se\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Cu",
"P",
"Se"
],
"chemical_system": "Cr-Cu-P-Se",
"density": 4.794651693011439,
"density_atomic": 0.04433640548323058,
"volume": 225.54828004228517,
"volume_molar": 13.582834905905402,
"formula_full": "Cr1 Cu1 P2 Se6",
"formula_reduced": "CrCu(PSe3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 5
},
{
"id": "jvasp-55793",
"created_at": "2022-09-04T14:38:00.749919Z",
"updated_at": "2022-09-04T14:38:00.749944Z",
"structure_string": "Dy4 Mn4 O12\n1.0\n5.270462 0.000000 0.000000\n-0.000000 5.661146 0.000000\n0.000000 0.000000 7.559500\nDy Mn O\n4 4 12\ndirect\n0.019318 0.925293 0.750000 Dy\n0.519318 0.574708 0.250000 Dy\n0.480682 0.425293 0.750000 Dy\n0.980682 0.074708 0.250000 Dy\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.608723 0.034809 0.750000 O\n0.108723 0.465191 0.250000 O\n0.695983 0.309024 0.054790 O\n0.195983 0.190976 0.945210 O\n0.804016 0.809024 0.445210 O\n0.195983 0.190976 0.554789 O\n0.304017 0.690977 0.945210 O\n0.804016 0.809024 0.054790 O\n0.891277 0.534809 0.750000 O\n0.695983 0.309024 0.445210 O\n0.304017 0.690977 0.554789 O\n0.391277 0.965192 0.250000 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 7.816695612470933,
"density_atomic": 0.08867146472901974,
"volume": 225.55170438562237,
"volume_molar": 6.791520562340636,
"formula_full": "Dy4 Mn4 O12",
"formula_reduced": "DyMnO3",
"formula_anonymous": "ABC3",
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"spacegroup": 62
},
{
"id": "jvasp-17299",
"created_at": "2022-09-04T14:38:04.982036Z",
"updated_at": "2022-09-04T14:38:04.982057Z",
"structure_string": "Ba2 As6\n1.0\n5.786840 -0.009081 1.926418\n1.590682 6.028132 1.697839\n-0.004595 -0.002658 6.461523\nBa As\n2 6\ndirect\n0.336828 0.835363 0.835363 Ba\n0.663173 0.164636 0.164637 Ba\n0.185061 0.906735 0.371163 As\n0.814939 0.628837 0.093265 As\n0.206525 0.502013 0.502013 As\n0.793476 0.497987 0.497987 As\n0.185062 0.371163 0.906735 As\n0.814940 0.093264 0.628837 As\n",
"nsites": 8,
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"elements": [
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"As"
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"chemical_system": "As-Ba",
"density": 5.331155706372936,
"density_atomic": 0.03546611117771774,
"volume": 225.56744267542228,
"volume_molar": 16.9799861333078,
"formula_full": "Ba2 As6",
"formula_reduced": "BaAs3",
"formula_anonymous": "AB3",
"energy_above_hull": 1.505747805,
"spacegroup": 12
},
{
"id": "jvasp-10346",
"created_at": "2022-09-04T14:37:28.846610Z",
"updated_at": "2022-09-04T14:37:28.846639Z",
"structure_string": "Ca2 Co4 O10\n1.0\n3.629487 -0.000108 0.000000\n-1.814908 5.536775 0.000000\n0.000000 0.000000 11.225108\nCa Co O\n2 4 10\ndirect\n0.903847 0.807634 0.750000 Ca\n0.096154 0.192366 0.250000 Ca\n0.211115 0.422241 0.596065 Co\n0.788886 0.577759 0.403934 Co\n0.788886 0.577759 0.096066 Co\n0.211115 0.422241 0.903935 Co\n0.721989 0.443993 0.250000 O\n0.278011 0.556007 0.750000 O\n0.220347 0.440708 0.071009 O\n0.779654 0.559292 0.928991 O\n0.779654 0.559292 0.571009 O\n0.220347 0.440708 0.428990 O\n0.061119 0.122275 0.619826 O\n0.938881 0.877723 0.380174 O\n0.061119 0.122275 0.880174 O\n0.938881 0.877723 0.119827 O\n",
"nsites": 16,
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"elements": [
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"O"
],
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"density": 3.5031656587680096,
"density_atomic": 0.07093026298615672,
"volume": 225.57367372404468,
"volume_molar": 8.49022759322819,
"formula_full": "Ca2 Co4 O10",
"formula_reduced": "CaCo2O5",
"formula_anonymous": "AB2C5",
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"spacegroup": 63
},
{
"id": "jvasp-66644",
"created_at": "2022-09-04T14:35:46.841811Z",
"updated_at": "2022-09-04T14:35:46.841836Z",
"structure_string": "Ba4 Tl1 Tc1\n1.0\n0.000000 4.831551 4.831551\n4.831551 -0.000000 4.831551\n4.831551 4.831551 -0.000000\nBa Tl Tc\n4 1 1\ndirect\n0.126833 0.624388 0.624388 Ba\n0.624388 0.624388 0.624388 Ba\n0.624388 0.126833 0.624388 Ba\n0.624388 0.624388 0.126833 Ba\n0.000000 0.000000 0.000000 Tl\n0.250000 0.250000 0.250000 Tc\n",
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"volume": 225.57434246517917,
"volume_molar": 22.640674036162572,
"formula_full": "Ba4 Tl1 Tc1",
"formula_reduced": "Ba4TlTc",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-55819",
"created_at": "2022-09-04T14:38:03.423775Z",
"updated_at": "2022-09-04T14:38:03.423791Z",
"structure_string": "Dy4 V4 O12\n1.0\n5.261389 0.000000 0.000000\n-0.000000 5.640561 0.000000\n0.000000 0.000000 7.602087\nDy V O\n4 4 12\ndirect\n0.020044 0.070960 0.750000 Dy\n0.520044 0.429039 0.250000 Dy\n0.479956 0.570960 0.750000 Dy\n0.979956 0.929039 0.250000 Dy\n0.500000 0.000000 0.500000 V\n0.000000 0.500000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.500000 0.000000 0.000000 V\n0.612027 0.960369 0.750000 O\n0.112027 0.539630 0.250000 O\n0.690432 0.696253 0.056086 O\n0.190431 0.803747 0.943915 O\n0.809569 0.196253 0.443915 O\n0.190431 0.803747 0.556086 O\n0.309569 0.303747 0.943915 O\n0.809569 0.196253 0.056086 O\n0.387974 0.039630 0.250000 O\n0.690432 0.696253 0.443915 O\n0.309569 0.303747 0.556086 O\n0.887974 0.460369 0.750000 O\n",
"nsites": 20,
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"elements": [
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{
"id": "jvasp-104110",
"created_at": "2022-09-04T14:36:46.442596Z",
"updated_at": "2022-09-04T14:36:46.442617Z",
"structure_string": "H6 C14 N2 O2\n1.0\n3.642955 0.068546 0.081845\n0.096018 5.639069 0.798323\n-0.055332 0.240980 11.019288\nH C N O\n6 14 2 2\ndirect\n0.343311 0.730027 0.226626 H\n0.856067 0.024609 0.031273 H\n0.384192 0.467461 0.651979 H\n0.181798 0.664534 0.447296 H\n0.821690 0.282919 0.602761 H\n0.024199 0.083227 0.809385 H\n0.055698 0.992687 0.729925 C\n0.942950 0.103751 0.615474 C\n0.985877 0.988659 0.511955 C\n0.147504 0.758250 0.525559 C\n0.261294 0.646207 0.641141 C\n0.215996 0.760794 0.744232 C\n0.856541 0.118885 0.395933 C\n0.757902 0.186196 0.197227 C\n0.742517 0.173269 0.072586 C\n0.570877 0.376448 0.007906 C\n0.430751 0.573755 0.059948 C\n0.451734 0.580547 0.185398 C\n0.621028 0.379175 0.253461 C\n0.328253 0.651130 0.866256 C\n0.280369 0.741615 0.967097 N\n0.689298 0.328237 0.378580 N\n0.504677 0.425923 0.882746 O\n0.909474 0.017735 0.289258 O\n",
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{
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"created_at": "2022-09-04T14:38:27.294923Z",
"updated_at": "2022-09-04T14:38:27.294943Z",
"structure_string": "Zn2 Cu2 Si4 O12\n1.0\n6.528099 -0.008921 1.888233\n-0.130080 6.526809 1.888233\n-0.028826 -0.029366 5.278862\nZn Cu Si O\n2 2 4 12\ndirect\n0.763046 0.236954 0.749999 Zn\n0.236954 0.763046 0.249999 Zn\n0.895607 0.104393 0.249999 Cu\n0.104393 0.895607 0.749999 Cu\n0.386594 0.216171 0.243415 Si\n0.783829 0.613406 0.256584 Si\n0.216171 0.386594 0.743415 Si\n0.613406 0.783829 0.756584 Si\n0.790575 0.967661 0.634393 O\n0.032338 0.209424 0.865606 O\n0.137518 0.614930 0.626962 O\n0.385069 0.862482 0.873037 O\n0.862482 0.385070 0.373037 O\n0.677321 0.615816 0.011313 O\n0.322679 0.384183 0.988686 O\n0.615816 0.677321 0.511313 O\n0.209424 0.032339 0.365606 O\n0.384184 0.322679 0.488686 O\n0.614930 0.137518 0.126962 O\n0.967661 0.790576 0.134392 O\n",
"nsites": 20,
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],
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"density_atomic": 0.08863726037934468,
"volume": 225.6387428312331,
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"formula_full": "Zn2 Cu2 Si4 O12",
"formula_reduced": "ZnCu(SiO3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 15
},
{
"id": "jvasp-59618",
"created_at": "2022-09-04T14:37:10.628981Z",
"updated_at": "2022-09-04T14:37:10.629002Z",
"structure_string": "Pu4 Sn2 Pt4\n1.0\n7.715726 0.000000 -0.000000\n-0.000000 7.715726 -0.000000\n0.000000 0.000000 3.790227\nPu Sn Pt\n4 2 4\ndirect\n0.327169 0.827169 0.500000 Pu\n0.827169 0.672831 0.500000 Pu\n0.172831 0.327169 0.500000 Pu\n0.672831 0.172831 0.500000 Pu\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.000000 Sn\n0.130061 0.630061 0.000000 Pt\n0.630061 0.869939 0.000000 Pt\n0.869939 0.369939 0.000000 Pt\n0.369939 0.130061 0.000000 Pt\n",
"nsites": 10,
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"volume": 225.64141487090754,
"volume_molar": 13.588443616381625,
"formula_full": "Pu4 Sn2 Pt4",
"formula_reduced": "Pu2SnPt2",
"formula_anonymous": "AB2C2",
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"spacegroup": 127
}
]
}