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{
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{
"id": "jvasp-122084",
"created_at": "2022-09-04T14:38:53.041651Z",
"updated_at": "2022-09-04T14:38:53.041676Z",
"structure_string": "Fe6 P4 O20\n1.0\n7.212602 0.000000 0.000000\n-0.000000 6.331355 3.468191\n-0.000000 -0.054858 7.351044\nFe P O\n6 4 20\ndirect\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.220584 0.775310 0.744723 Fe\n0.720584 0.724688 0.255277 Fe\n0.779416 0.224689 0.255277 Fe\n0.279416 0.275310 0.744723 Fe\n0.638687 0.989076 0.748156 P\n0.138687 0.510922 0.251843 P\n0.361313 0.010923 0.251843 P\n0.861313 0.489077 0.748156 P\n0.720589 0.402119 0.930223 O\n0.855483 0.009228 0.195896 O\n0.355483 0.490772 0.804104 O\n0.256963 0.933477 0.454708 O\n0.756963 0.566521 0.545292 O\n0.743037 0.066521 0.545292 O\n0.243037 0.433478 0.454708 O\n0.220589 0.097880 0.069777 O\n0.779411 0.902118 0.930223 O\n0.482275 0.838467 0.248556 O\n0.017724 0.338467 0.248556 O\n0.517724 0.161532 0.751444 O\n0.982275 0.661532 0.751444 O\n0.644517 0.509227 0.195896 O\n0.014304 0.704772 0.209327 O\n0.514304 0.795226 0.790673 O\n0.985695 0.295227 0.790672 O\n0.485696 0.204772 0.209327 O\n0.279411 0.597880 0.069777 O\n0.144517 -0.009228 0.804104 O\n",
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"formula_full": "Fe6 P4 O20",
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{
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"structure_string": "P2 Au2 S8\n1.0\n5.774880 -0.120224 -0.384190\n1.188038 6.814704 0.170512\n0.261972 1.129267 7.828285\nP Au S\n2 2 8\ndirect\n0.708988 0.235091 0.241837 P\n0.291012 0.764910 0.758163 P\n0.500000 0.500000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.318539 0.735095 0.022213 S\n0.681461 0.264905 -0.022213 S\n0.397074 0.244312 0.358261 S\n0.602926 0.755689 0.641739 S\n0.068884 0.034611 0.703005 S\n0.931116 0.965389 0.296995 S\n0.169719 0.531425 0.669721 S\n0.830281 0.468575 0.330279 S\n",
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"volume": 308.2463146425573,
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"formula_full": "P2 Au2 S8",
"formula_reduced": "PAuS4",
"formula_anonymous": "ABC4",
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"spacegroup": 2
},
{
"id": "jvasp-46547",
"created_at": "2022-09-04T14:37:29.364741Z",
"updated_at": "2022-09-04T14:37:29.364761Z",
"structure_string": "Li4 Cr2 O6\n1.0\n2.551799 4.211753 0.019883\n-2.551799 4.211753 -0.019883\n-1.936092 0.000000 4.569256\nLi Cr O\n4 2 6\ndirect\n0.246146 0.263175 0.491305 Li\n0.572328 0.589764 0.491555 Li\n0.410236 0.427671 0.991556 Li\n0.736824 0.753853 0.991305 Li\n0.900509 0.917532 0.491232 Cr\n0.082468 0.099490 0.991233 Cr\n0.284408 0.861756 0.751838 O\n0.138243 0.715592 0.251838 O\n0.991502 0.508510 0.741265 O\n0.698666 0.155213 0.730605 O\n0.491489 0.008498 0.241265 O\n0.844786 0.301333 0.230604 O\n",
"nsites": 12,
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"elements": [
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"Cr",
"O"
],
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"density": 3.837921795077169,
"density_atomic": 0.12177690327388811,
"volume": 98.54085362156756,
"volume_molar": 4.945224092663629,
"formula_full": "Li4 Cr2 O6",
"formula_reduced": "Li2CrO3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 2.107339650000001,
"spacegroup": 15
},
{
"id": "jvasp-64257",
"created_at": "2022-09-04T14:37:41.522388Z",
"updated_at": "2022-09-04T14:37:41.522408Z",
"structure_string": "Ba4 Li1 Si1\n1.0\n-0.000000 5.018736 5.018736\n5.018736 -0.000000 5.018736\n5.018736 5.018736 -0.000000\nBa Li Si\n4 1 1\ndirect\n0.119704 0.626766 0.626766 Ba\n0.626766 0.626766 0.626766 Ba\n0.626766 0.119704 0.626766 Ba\n0.626766 0.626766 0.119704 Ba\n0.250000 0.250000 0.250000 Li\n0.000000 0.000000 0.000000 Si\n",
"nsites": 6,
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"elements": [
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"Li",
"Si"
],
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"volume": 252.8209442849645,
"volume_molar": 25.375388559336226,
"formula_full": "Ba4 Li1 Si1",
"formula_reduced": "Ba4LiSi",
"formula_anonymous": "ABC4",
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"spacegroup": 216
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{
"id": "jvasp-12063",
"created_at": "2022-09-04T14:37:07.691676Z",
"updated_at": "2022-09-04T14:37:07.691699Z",
"structure_string": "Co2 O4\n1.0\n2.886180 -0.000000 0.000000\n-1.443090 2.499506 -0.000000\n-0.000000 -0.000000 10.906849\nCo O\n2 4\ndirect\n0.666667 0.333334 0.750000 Co\n0.333334 0.666668 0.250000 Co\n0.333334 0.666668 0.395498 O\n0.666667 0.333334 0.895498 O\n0.333334 0.666668 0.104502 O\n0.666667 0.333334 0.604502 O\n",
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"elements": [
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"O"
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"density": 3.8381232387953306,
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"volume": 78.68227292710326,
"volume_molar": 7.897262048062551,
"formula_full": "Co2 O4",
"formula_reduced": "CoO2",
"formula_anonymous": "AB2",
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"spacegroup": 194
},
{
"id": "jvasp-109706",
"created_at": "2022-09-04T14:38:27.996636Z",
"updated_at": "2022-09-04T14:38:27.996648Z",
"structure_string": "Mn1 Zn3 S4\n1.0\n3.860682 -0.000000 0.000000\n-1.930340 3.343449 0.000000\n-0.000000 -0.000000 12.717073\nMn Zn S\n1 3 4\ndirect\n0.000000 0.000000 0.247568 Mn\n0.000000 0.000000 0.749416 Zn\n0.333333 0.666667 0.996376 Zn\n0.333333 0.666667 0.502568 Zn\n0.000000 0.000000 0.059276 S\n0.000000 0.000000 0.564142 S\n0.333333 0.666667 0.317488 S\n0.333333 0.666667 0.811168 S\n",
"nsites": 8,
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"elements": [
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"Zn",
"S"
],
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"density": 3.8382140755353786,
"density_atomic": 0.04873534995640599,
"volume": 164.1518939980125,
"volume_molar": 12.35682264595788,
"formula_full": "Mn1 Zn3 S4",
"formula_reduced": "MnZn3S4",
"formula_anonymous": "AB3C4",
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"spacegroup": 156
},
{
"id": "jvasp-47618",
"created_at": "2022-09-04T14:38:10.434839Z",
"updated_at": "2022-09-04T14:38:10.434871Z",
"structure_string": "Mg10 Fe1 O11\n1.0\n5.158598 0.012187 0.007894\n-0.878010 6.600924 0.005769\n-1.723951 -2.249025 6.026118\nMg Fe O\n10 1 11\ndirect\n0.955045 0.090099 0.820103 Mg\n0.044956 0.909900 0.179897 Mg\n0.409188 0.180961 0.640257 Mg\n0.861929 0.271196 0.452682 Mg\n0.772652 0.450955 0.090908 Mg\n0.320967 0.362173 0.272203 Mg\n0.679034 0.637826 0.727797 Mg\n0.227349 0.549044 0.909092 Mg\n0.590813 0.819038 0.359743 Mg\n0.138071 0.728803 0.547318 Mg\n0.500000 0.000000 -0.000000 Fe\n0.545740 0.909842 0.683464 O\n0.907171 0.180418 0.135718 O\n0.000000 -0.000000 0.500000 O\n0.818027 0.364109 0.773186 O\n0.454260 0.090157 0.316536 O\n0.364336 0.271699 0.955863 O\n0.727480 0.546245 0.409194 O\n0.635664 0.728300 0.044136 O\n0.272521 0.453754 0.590806 O\n0.092829 0.819581 0.864282 O\n0.181973 0.635890 0.226813 O\n",
"nsites": 22,
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"elements": [
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"Fe",
"O"
],
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"density": 3.838538583356722,
"density_atomic": 0.10708975682126162,
"volume": 205.43514760911395,
"volume_molar": 5.6234517088793705,
"formula_full": "Mg10 Fe1 O11",
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"formula_anonymous": "AB10C11",
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"spacegroup": 2
},
{
"id": "jvasp-64571",
"created_at": "2022-09-04T14:36:15.545250Z",
"updated_at": "2022-09-04T14:36:15.545274Z",
"structure_string": "Ba4 Cr1 Cl1\n1.0\n0.000000 5.164151 5.164151\n5.164151 0.000000 5.164151\n5.164151 5.164151 0.000000\nBa Cr Cl\n4 1 1\ndirect\n0.122409 0.625863 0.625863 Ba\n0.625863 0.625863 0.625863 Ba\n0.625863 0.122409 0.625863 Ba\n0.625863 0.625863 0.122409 Ba\n0.000000 0.000000 0.000000 Cr\n0.250000 0.250000 0.250000 Cl\n",
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"elements": [
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"Cl"
],
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"volume": 275.43986280224914,
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"formula_full": "Ba4 Cr1 Cl1",
"formula_reduced": "Ba4CrCl",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-30539",
"created_at": "2022-09-04T14:37:29.330269Z",
"updated_at": "2022-09-04T14:37:29.330287Z",
"structure_string": "Co2 O4\n1.0\n2.886696 0.000000 0.000000\n-1.443348 2.499952 -0.000000\n0.000000 0.000000 10.899663\nCo O\n2 4\ndirect\n0.666668 0.333333 0.750000 Co\n0.333333 0.666666 0.250000 Co\n0.333333 0.666666 0.395592 O\n0.666668 0.333333 0.895592 O\n0.333333 0.666666 0.104407 O\n0.666668 0.333333 0.604407 O\n",
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"volume": 78.65852368596799,
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"formula_full": "Co2 O4",
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"spacegroup": 194
},
{
"id": "jvasp-14604",
"created_at": "2022-09-04T14:37:09.346276Z",
"updated_at": "2022-09-04T14:37:09.346295Z",
"structure_string": "Ba1\n1.0\n4.013667 -0.000000 -1.419045\n-2.006833 3.475937 -1.419045\n-0.000000 -0.000000 4.257137\nBa\n1\ndirect\n0.000000 0.000000 0.000000 Ba\n",
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"formula_full": "Ba1",
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"energy_above_hull": 4.02999999998821e-06,
"spacegroup": 229
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{
"id": "jvasp-21194",
"created_at": "2022-09-04T14:38:01.808389Z",
"updated_at": "2022-09-04T14:38:01.808416Z",
"structure_string": "Ba1\n1.0\n4.013664 -0.000000 -1.419044\n-2.006832 3.475935 -1.419044\n-0.000000 -0.000000 4.257134\nBa\n1\ndirect\n0.000000 0.000000 0.000000 Ba\n",
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{
"id": "jvasp-21355",
"created_at": "2022-09-04T14:37:16.148310Z",
"updated_at": "2022-09-04T14:37:16.148331Z",
"structure_string": "Zn2 Cr2 Si4 O12\n1.0\n5.175558 0.165729 1.245156\n1.517016 6.669912 0.445026\n0.196918 -0.215300 6.848503\nZn Cr Si O\n2 2 4 12\ndirect\n0.750001 0.240430 0.759570 Zn\n0.250002 0.759570 0.240432 Zn\n0.249999 0.100834 0.899166 Cr\n0.750000 0.899168 0.100834 Cr\n0.233205 0.218062 0.387400 Si\n0.266795 0.612600 0.781938 Si\n0.733205 0.387400 0.218063 Si\n0.766796 0.781938 0.612600 Si\n0.646537 0.966228 0.787302 O\n0.853465 0.212698 0.033772 O\n0.622967 0.615338 0.145036 O\n0.877034 0.854966 0.384663 O\n0.377034 0.384661 0.854965 O\n0.020840 0.619033 0.675167 O\n0.979161 0.380967 0.324834 O\n0.520841 0.675167 0.619035 O\n0.353464 0.033772 0.212699 O\n0.479162 0.324834 0.380966 O\n0.122967 0.145034 0.615338 O\n0.146537 0.787302 0.966228 O\n",
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"formula_full": "Zn2 Cr2 Si4 O12",
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"spacegroup": 15
}
]
}