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{
"id": "jvasp-43581",
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"structure_string": "Li4 Fe2 B4 O12\n1.0\n0.000000 5.356082 0.052129\n7.691359 0.000000 0.000000\n0.000000 -2.783538 -5.084594\nLi Fe B O\n4 2 4 12\ndirect\n0.609008 0.435872 0.800051 Li\n0.390990 0.935872 0.699948 Li\n0.609008 0.064128 0.300051 Li\n0.390991 0.564128 0.199948 Li\n0.000000 0.000000 0.000000 Fe\n-0.000000 0.500000 0.500000 Fe\n0.120888 0.258601 0.869182 B\n0.879110 0.758601 0.630817 B\n0.120888 0.241399 0.369182 B\n0.879111 0.741399 0.130817 B\n0.878271 0.264788 0.395323 O\n0.121728 0.764788 0.104677 O\n0.224105 0.081195 0.346475 O\n0.272760 0.394899 0.414897 O\n0.727238 0.605102 0.585102 O\n0.272760 0.105101 0.914896 O\n0.878271 0.235212 0.895322 O\n0.121728 0.735212 0.604676 O\n0.224104 0.418805 0.846475 O\n0.775894 0.581195 0.153524 O\n0.775894 0.918805 0.653524 O\n0.727239 0.894899 0.085103 O\n",
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{
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"structure_string": "Na3 Co1 N6 O12\n1.0\n6.339757 -0.005110 2.126837\n1.528244 6.152804 2.126842\n-0.006543 -0.005117 6.686996\nNa Co N O\n3 1 6 12\ndirect\n0.734679 0.734678 0.734679 Na\n0.499999 0.500000 0.500002 Na\n0.265322 0.265321 0.265321 Na\n0.000000 0.000000 0.000000 Co\n0.203931 0.186620 0.828878 N\n0.796069 0.813379 0.171124 N\n0.828877 0.203930 0.186621 N\n0.813379 0.171124 0.796070 N\n0.171124 0.796070 0.813379 N\n0.186621 0.828877 0.203930 N\n0.373747 0.764032 0.762227 O\n0.762227 0.373745 0.764034 O\n0.626254 0.235966 0.237775 O\n0.764033 0.762226 0.373746 O\n0.235967 0.237774 0.626254 O\n0.913593 0.302953 0.253264 O\n0.746737 0.086406 0.697047 O\n0.697046 0.746734 0.086407 O\n0.086408 0.697045 0.746736 O\n0.237773 0.626253 0.235967 O\n0.302954 0.253264 0.913594 O\n0.253265 0.913592 0.302955 O\n",
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{
"id": "jvasp-43972",
"created_at": "2022-09-04T14:36:18.165719Z",
"updated_at": "2022-09-04T14:36:18.165745Z",
"structure_string": "Li4 Mn2 B4 O12\n1.0\n0.000000 5.336632 0.052350\n7.698597 0.000000 0.000000\n0.000000 -2.720435 -5.176057\nLi Mn B O\n4 2 4 12\ndirect\n0.610801 0.435078 0.808287 Li\n0.389198 0.935079 0.691714 Li\n0.610801 0.064922 0.308287 Li\n0.389198 0.564922 0.191714 Li\n0.000000 0.000000 0.000000 Mn\n-0.000000 0.500000 0.500000 Mn\n0.125991 0.258988 0.873566 B\n0.874007 0.758988 0.626435 B\n0.125992 0.241012 0.373566 B\n0.874008 0.741012 0.126435 B\n0.880960 0.263942 0.399055 O\n0.119039 0.763942 0.100945 O\n0.228530 0.082205 0.348049 O\n0.275383 0.395627 0.415438 O\n0.724616 0.604374 0.584563 O\n0.275383 0.104374 0.915438 O\n0.880960 0.236058 0.899056 O\n0.119039 0.736059 0.600945 O\n0.228530 0.417795 0.848050 O\n0.771469 0.582206 0.151951 O\n0.771469 0.917795 0.651951 O\n0.724616 0.895627 0.084563 O\n",
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{
"id": "jvasp-51383",
"created_at": "2022-09-04T14:37:00.144130Z",
"updated_at": "2022-09-04T14:37:00.144161Z",
"structure_string": "Sb4 Pb4 O14\n1.0\n-5.283538 3.966098 3.790166\n5.283538 -3.966098 3.790166\n5.283538 3.966098 -3.790166\nSb Pb O\n4 4 14\ndirect\n0.240600 0.738804 0.001796 Sb\n0.737007 0.238803 0.998204 Sb\n0.240910 0.740910 0.500000 Sb\n0.240910 0.240910 0.000000 Sb\n0.219632 0.251741 0.467890 Pb\n0.783852 0.751742 0.532110 Pb\n0.731293 0.231293 0.500000 Pb\n0.731293 0.731293 0.000000 Pb\n0.368196 0.558839 0.042868 O\n0.515970 0.325328 0.957133 O\n0.368196 0.825329 0.309358 O\n0.515970 0.058838 0.690642 O\n0.019990 0.146291 0.694002 O\n0.452290 0.325990 0.305999 O\n0.108689 0.918275 0.948912 O\n0.452290 0.646292 0.626302 O\n0.969365 0.159778 0.051088 O\n0.895652 0.489453 0.906197 O\n0.969365 0.418275 0.309587 O\n0.108689 0.659778 0.690414 O\n0.019990 0.825990 0.373699 O\n0.583257 0.989454 0.093803 O\n",
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{
"id": "jvasp-55309",
"created_at": "2022-09-04T14:36:33.850348Z",
"updated_at": "2022-09-04T14:36:33.850373Z",
"structure_string": "Y4 Mn4 O14\n1.0\n6.095601 -0.000000 3.519297\n2.031867 5.746988 3.519297\n-0.000000 -0.000000 7.038593\nY Mn O\n4 4 14\ndirect\n0.500000 0.500000 0.500000 Y\n0.000000 0.500000 0.500000 Y\n0.500000 0.000000 0.500000 Y\n0.500000 0.500000 0.000000 Y\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.078146 0.671854 0.078146 O\n0.671854 0.078146 0.671854 O\n0.671854 0.078146 0.078147 O\n0.625000 0.625000 0.625000 O\n0.921854 0.328146 0.328147 O\n0.328146 0.921854 0.328146 O\n0.328146 0.328146 0.921854 O\n0.921854 0.921854 0.328147 O\n0.921854 0.328146 0.921854 O\n0.078146 0.671854 0.671854 O\n0.328146 0.921854 0.921854 O\n0.375000 0.375000 0.375000 O\n0.671854 0.671854 0.078147 O\n0.078146 0.078146 0.671853 O\n",
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{
"id": "jvasp-96082",
"created_at": "2022-09-04T14:36:12.019135Z",
"updated_at": "2022-09-04T14:36:12.019146Z",
"structure_string": "Sn8 S2 I12\n1.0\n4.435622 -0.000000 0.000000\n-2.217811 7.133693 -0.420056\n0.000000 0.022693 25.461071\nSn S I\n8 2 12\ndirect\n0.462900 0.925799 0.284321 Sn\n0.537100 0.074200 0.715679 Sn\n0.630063 0.260126 0.982856 Sn\n0.369936 0.739873 0.017144 Sn\n0.777695 0.555390 0.584069 Sn\n0.222305 0.444609 0.415931 Sn\n0.702471 0.404942 0.146283 Sn\n0.297528 0.595057 0.853717 Sn\n0.224074 0.448147 0.947692 S\n0.775925 0.551852 0.052308 S\n0.361080 0.722160 0.166189 I\n0.933525 0.867051 0.917425 I\n0.898717 0.797435 0.752433 I\n0.560451 0.120903 0.399348 I\n0.439549 0.879096 0.600652 I\n0.816759 0.633519 0.317882 I\n0.183240 0.366480 0.682118 I\n0.857721 0.715442 0.473911 I\n0.142278 0.284557 0.526089 I\n0.066474 0.132948 0.082575 I\n0.101282 0.202564 0.247567 I\n0.638919 0.277839 0.833811 I\n",
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],
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{
"id": "jvasp-43922",
"created_at": "2022-09-04T14:36:33.207465Z",
"updated_at": "2022-09-04T14:36:33.207483Z",
"structure_string": "Sm4 Ge4 O14\n1.0\n-0.000000 5.079107 5.079107\n5.079107 -0.000000 5.079107\n5.079107 5.079107 0.000000\nSm Ge O\n4 4 14\ndirect\n0.500000 0.000000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.000000 0.500000 0.500000 Sm\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Ge\n0.500000 0.000000 0.000000 Ge\n0.000000 0.500000 0.000000 Ge\n0.000000 0.000000 0.500000 Ge\n0.924236 0.325765 0.924236 O\n0.325765 0.325765 0.924236 O\n0.325765 0.924236 0.325765 O\n0.924236 0.924236 0.325765 O\n0.625000 0.625000 0.625000 O\n0.674236 0.674236 0.075764 O\n0.075764 0.674236 0.075764 O\n0.674236 0.075764 0.674236 O\n0.375000 0.375000 0.375000 O\n0.075764 0.674236 0.674236 O\n0.924236 0.325765 0.325765 O\n0.674236 0.075764 0.075764 O\n0.075764 0.075764 0.674236 O\n0.325765 0.924236 0.924236 O\n",
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"volume": 262.05477761362124,
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{
"id": "jvasp-48152",
"created_at": "2022-09-04T14:37:05.168331Z",
"updated_at": "2022-09-04T14:37:05.168358Z",
"structure_string": "Li4 Co2 Si4 O12\n1.0\n-5.113383 -0.022051 -0.003198\n-0.028089 -5.113398 -0.001269\n2.564758 2.565244 9.559623\nLi Co Si O\n4 2 4 12\ndirect\n0.361868 0.930747 0.831648 Li\n0.780037 0.848896 0.667927 Li\n0.150254 0.219105 0.331657 Li\n0.068388 0.637253 0.167934 Li\n0.210909 0.788239 0.499787 Co\n0.960882 0.038245 -0.000212 Co\n0.022210 0.446877 0.836898 Si\n0.435111 0.359772 0.662693 Si\n0.639386 0.564018 0.336890 Si\n0.552269 0.976919 0.162682 Si\n0.730320 0.250565 0.277289 O\n0.702812 0.723061 0.222279 O\n0.317765 0.561675 0.332353 O\n0.838553 0.696568 0.490105 O\n0.302520 0.160603 0.509484 O\n0.042835 0.400920 0.990110 O\n0.276102 0.296361 0.777323 O\n0.748577 0.268822 0.722272 O\n0.020004 0.763956 0.832353 O\n0.235189 0.979120 0.167226 O\n0.437456 0.681392 0.667227 O\n0.598208 0.956254 0.009464 O\n",
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{
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"created_at": "2022-09-04T14:36:58.317935Z",
"updated_at": "2022-09-04T14:36:58.317959Z",
"structure_string": "Tl12 S2 Br8\n1.0\n8.756514 0.000000 0.000000\n0.000000 8.756514 0.000000\n0.000000 0.000000 9.393152\nTl S Br\n12 2 8\ndirect\n0.679708 0.886143 0.500000 Tl\n0.500000 0.500000 0.304836 Tl\n0.500000 0.500000 0.695164 Tl\n0.000000 0.000000 0.804836 Tl\n0.386143 0.179708 0.000000 Tl\n0.820291 0.386143 0.000000 Tl\n0.000000 0.000000 0.195164 Tl\n0.886143 0.320291 0.500000 Tl\n0.113857 0.679708 0.500000 Tl\n0.613857 0.820291 0.000000 Tl\n0.320291 0.113857 0.500000 Tl\n0.179708 0.613857 0.000000 Tl\n0.000000 0.000000 0.500000 S\n0.500000 0.500000 0.000000 S\n0.663234 0.163234 0.250000 Br\n0.163234 0.336766 0.750000 Br\n0.663234 0.163234 0.750000 Br\n0.336766 0.836766 0.750000 Br\n0.836766 0.663234 0.750000 Br\n0.836766 0.663234 0.250000 Br\n0.336766 0.836766 0.250000 Br\n0.163234 0.336766 0.250000 Br\n",
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{
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"created_at": "2022-09-04T14:36:47.676766Z",
"updated_at": "2022-09-04T14:36:47.676774Z",
"structure_string": "Sr4 Ta4 O14\n1.0\n3.949688 0.000000 -0.573177\n0.000000 5.730370 0.000000\n-0.014172 0.000000 13.797308\nSr Ta O\n4 4 14\ndirect\n0.288142 0.731741 0.576282 Sr\n0.711859 0.231741 0.423718 Sr\n0.446601 0.269238 0.893200 Sr\n0.553400 0.769238 0.106800 Sr\n0.839778 0.250921 0.679555 Ta\n0.944616 0.763870 0.889228 Ta\n0.055385 0.263870 0.110772 Ta\n0.160223 0.750921 0.320445 Ta\n0.797297 0.995725 0.594593 O\n0.202704 0.495725 0.405407 O\n0.905276 0.047075 0.810550 O\n0.789035 0.473867 0.578067 O\n0.995185 0.498971 0.990368 O\n0.547238 0.270767 0.094474 O\n0.452763 0.770767 0.905526 O\n0.649849 0.765019 0.299695 O\n0.350152 0.265019 0.700305 O\n0.105047 0.032605 0.210093 O\n0.894954 0.532605 0.789907 O\n0.210966 0.973867 0.421933 O\n0.004816 0.998971 0.009632 O\n0.094725 0.547075 0.189450 O\n",
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{
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"created_at": "2022-09-04T14:36:59.988701Z",
"updated_at": "2022-09-04T14:36:59.988730Z",
"structure_string": "Li4 Ti2 Co4 O12\n1.0\n4.934235 0.012740 0.000000\n2.465618 4.285066 0.000000\n0.000000 0.000000 9.904242\nLi Ti Co O\n4 2 4 12\ndirect\n0.500000 0.164922 0.750000 Li\n0.500000 0.335079 0.250000 Li\n0.500000 0.664922 0.750000 Li\n0.500000 0.835079 0.250000 Li\n0.000000 0.000000 0.000000 Ti\n-0.000000 0.500001 0.500000 Ti\n0.329164 0.335418 0.000000 Co\n0.329164 0.835419 0.500000 Co\n0.670837 0.164582 0.500000 Co\n0.670836 0.664583 0.000000 Co\n0.654847 0.342586 0.893158 O\n0.654847 0.002566 0.106842 O\n0.345153 0.657415 0.106842 O\n0.345153 0.497434 0.606841 O\n0.345154 0.157414 0.393158 O\n-0.000000 0.159823 0.603499 O\n0.345153 0.997435 0.893158 O\n-0.000000 0.659823 0.896501 O\n-0.000000 0.340178 0.103499 O\n0.654847 0.502567 0.393158 O\n-0.000000 0.840178 0.396501 O\n0.654847 0.842587 0.606841 O\n",
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{
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"created_at": "2022-09-04T14:36:47.765558Z",
"updated_at": "2022-09-04T14:36:47.765578Z",
"structure_string": "Sm4 Zr4 O14\n1.0\n6.529388 0.000000 3.769744\n2.176463 6.155966 3.769744\n-0.000000 -0.000000 7.539488\nSm Zr O\n4 4 14\ndirect\n0.500000 0.500000 0.500000 Sm\n-0.000000 0.500000 0.500000 Sm\n0.500000 0.000000 0.500000 Sm\n0.500000 0.500000 -0.000001 Sm\n0.000000 0.000000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.500000 0.000000 -0.000000 Zr\n-0.000000 0.500000 -0.000000 Zr\n0.087086 0.662914 0.087086 O\n0.662913 0.087087 0.662913 O\n0.662913 0.087087 0.087086 O\n0.625000 0.625000 0.624999 O\n0.912913 0.337087 0.337086 O\n0.337086 0.912914 0.337086 O\n0.337087 0.337087 0.912913 O\n0.912913 0.912914 0.337086 O\n0.912913 0.337087 0.912913 O\n0.087086 0.662914 0.662913 O\n0.337086 0.912914 0.912913 O\n0.375000 0.375000 0.375000 O\n0.662913 0.662914 0.087086 O\n0.087087 0.087087 0.662913 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Sm",
"Zr",
"O"
],
"chemical_system": "O-Sm-Zr",
"density": 6.522364380153945,
"density_atomic": 0.07259590727587624,
"volume": 303.0473869056616,
"volume_molar": 8.295427367709431,
"formula_full": "Sm4 Zr4 O14",
"formula_reduced": "Sm2Zr2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 2.802215568181818,
"spacegroup": 227
}
]
}