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{
"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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{
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"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",
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"formula_full": "Mg10 Fe1 O11",
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{
"id": "jvasp-109706",
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"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",
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"density_atomic": 0.04873534995640599,
"volume": 164.1518939980125,
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"formula_full": "Mn1 Zn3 S4",
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"formula_anonymous": "AB3C4",
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"spacegroup": 156
},
{
"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",
"nsites": 6,
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"elements": [
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"volume": 78.68227292710326,
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"formula_full": "Co2 O4",
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},
{
"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",
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{
"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",
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"elements": [
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"density": 3.837921795077169,
"density_atomic": 0.12177690327388811,
"volume": 98.54085362156756,
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"formula_full": "Li4 Cr2 O6",
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"formula_anonymous": "AB2C3",
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"spacegroup": 15
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{
"id": "jvasp-5806",
"created_at": "2022-09-04T14:38:16.945968Z",
"updated_at": "2022-09-04T14:38:16.945990Z",
"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",
"nsites": 12,
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"density_atomic": 0.038929905825200894,
"volume": 308.2463146425573,
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"formula_full": "P2 Au2 S8",
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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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"spacegroup": 14
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{
"id": "jvasp-48251",
"created_at": "2022-09-04T14:36:03.080211Z",
"updated_at": "2022-09-04T14:36:03.080245Z",
"structure_string": "Li2 Ti2 V3 O10\n1.0\n4.987602 0.006061 0.009087\n0.985969 5.002195 0.020025\n1.765634 1.587034 7.338505\nLi Ti V O\n2 2 3 10\ndirect\n0.534251 0.772589 0.399918 Li\n0.465747 0.227408 0.600084 Li\n0.005914 0.873399 0.684834 Ti\n0.994085 0.126598 0.315167 Ti\n0.500000 -0.000000 0.000000 V\n0.959778 0.315055 0.896033 V\n0.040221 0.684942 0.103968 V\n0.226870 0.324438 0.060149 O\n0.725575 0.199755 0.778684 O\n0.818759 0.480255 0.313753 O\n0.181240 0.519743 0.686248 O\n0.768892 0.923981 0.514076 O\n0.773128 0.675559 0.939852 O\n0.231107 0.076016 0.485926 O\n0.215477 0.954089 0.866554 O\n0.274424 0.800243 0.221318 O\n0.784522 0.045908 0.133448 O\n",
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"formula_full": "Li2 Ti2 V3 O10",
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{
"id": "jvasp-102371",
"created_at": "2022-09-04T14:37:01.855282Z",
"updated_at": "2022-09-04T14:37:01.855308Z",
"structure_string": "K2 Li1 Rh1 F6\n1.0\n4.933361 -0.000000 2.848277\n1.644454 4.651218 2.848277\n-0.000000 -0.000000 5.696555\nK Li Rh F\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.499999 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Rh\n0.751700 0.248300 0.248300 F\n0.248300 0.248300 0.751700 F\n0.248299 0.751701 0.751700 F\n0.248299 0.751701 0.248300 F\n0.751700 0.248300 0.751700 F\n0.751699 0.751701 0.248301 F\n",
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{
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"created_at": "2022-09-04T14:37:35.773307Z",
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"structure_string": "Ba4 Y2 Cl14\n1.0\n8.220531 4.057560 -0.311389\n-8.220531 4.057560 0.311389\n-5.916851 0.000000 8.161308\nBa Y Cl\n4 2 14\ndirect\n0.311084 0.680986 0.730778 Ba\n0.319014 0.688916 0.230777 Ba\n0.680986 0.311084 0.769222 Ba\n0.688916 0.319014 0.269222 Ba\n0.974875 0.974874 0.750000 Y\n0.025126 0.025126 0.250000 Y\n0.931888 0.760500 0.066608 Cl\n0.888811 0.634640 0.454928 Cl\n0.390788 0.390788 0.250000 Cl\n0.239500 0.068112 0.566608 Cl\n0.634640 0.888811 0.045072 Cl\n0.365360 0.111189 0.954928 Cl\n0.111189 0.365360 0.545072 Cl\n0.609212 0.609212 0.750000 Cl\n0.690978 0.069513 0.647570 Cl\n0.068112 0.239500 0.933393 Cl\n0.309022 0.930487 0.352430 Cl\n0.069513 0.690978 0.852430 Cl\n0.760500 0.931888 0.433393 Cl\n0.930487 0.309022 0.147570 Cl\n",
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{
"id": "jvasp-114179",
"created_at": "2022-09-04T14:38:39.900220Z",
"updated_at": "2022-09-04T14:38:39.900239Z",
"structure_string": "Ca1 Sn1 S2\n1.0\n4.080341 0.000000 -0.000000\n0.000000 4.080341 0.000000\n0.000000 0.000000 5.795034\nCa Sn S\n1 1 2\ndirect\n0.000000 0.000000 0.250170 Ca\n0.500000 0.500000 0.745642 Sn\n0.000000 0.000000 0.749278 S\n0.500000 0.500000 0.254909 S\n",
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"volume": 96.48257968125938,
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}
]
}