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{
"id": "jvasp-88747",
"created_at": "2022-09-04T14:35:42.741898Z",
"updated_at": "2022-09-04T14:35:42.741924Z",
"structure_string": "Tl4 Zn4 P4 O16\n1.0\n5.506686 0.000000 0.000000\n0.000000 8.804755 -0.108466\n0.000000 -0.016182 8.810385\nTl Zn P O\n4 4 4 16\ndirect\n0.994919 0.997621 0.813211 Tl\n0.001981 0.495134 0.680251 Tl\n0.501981 0.504866 0.319749 Tl\n0.494918 0.002379 0.186789 Tl\n0.006790 0.826088 0.403342 Zn\n0.506790 0.173912 0.596658 Zn\n0.974850 0.328534 0.074742 Zn\n0.474850 0.671465 0.925258 Zn\n0.005334 0.190731 0.400624 P\n0.505335 0.809268 0.599376 P\n0.976686 0.692730 0.069795 P\n0.476686 0.307270 0.930205 P\n0.494622 0.466120 0.007512 O\n0.994622 0.533880 -0.007513 O\n0.928312 0.676381 0.242104 O\n0.217242 0.780404 0.041783 O\n0.717242 0.219596 0.958217 O\n0.855219 0.200588 0.549767 O\n0.355219 0.799412 0.450233 O\n0.408899 0.686491 0.709201 O\n0.908900 0.313509 0.290799 O\n0.766108 0.782781 0.994018 O\n0.266108 0.217219 0.005982 O\n0.777174 0.775198 0.564657 O\n0.277174 0.224802 0.435343 O\n0.428312 0.323619 0.757896 O\n0.479868 0.967915 0.676766 O\n0.979868 0.032085 0.323234 O\n",
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{
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"structure_string": "K2 Na1 Mo1 I6\n1.0\n7.150470 0.000000 4.128326\n2.383490 6.741529 4.128326\n-0.000000 -0.000000 8.256652\nK Na Mo I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Mo\n0.760600 0.239400 0.239400 I\n0.239400 0.239400 0.760600 I\n0.239400 0.760600 0.760600 I\n0.239400 0.760600 0.239400 I\n0.760600 0.239400 0.760600 I\n0.760600 0.760600 0.239400 I\n",
"nsites": 10,
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"density_atomic": 0.02512482373619222,
"volume": 398.0127424971756,
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"formula_full": "K2 Na1 Mo1 I6",
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"formula_anonymous": "ABC2D6",
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{
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"created_at": "2022-09-04T14:35:46.455675Z",
"updated_at": "2022-09-04T14:35:46.455693Z",
"structure_string": "K1 Na1 B2 H8\n1.0\n4.277750 -0.016784 6.410771\n1.930059 3.817630 6.410771\n-0.027411 -0.016784 7.706906\nK Na B H\n1 1 2 8\ndirect\n0.500000 0.500001 0.499999 K\n0.000000 0.000000 0.000000 Na\n0.254266 0.254266 0.254266 B\n0.745734 0.745736 0.745733 B\n0.802351 0.802353 0.802351 H\n0.514160 0.014241 0.653274 H\n0.485839 0.985761 0.346725 H\n0.346726 0.485841 0.985759 H\n0.653274 0.514161 0.014240 H\n0.197649 0.197649 0.197648 H\n0.014240 0.653275 0.514160 H\n0.985759 0.346727 0.485839 H\n",
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"volume": 127.03652578708748,
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{
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"created_at": "2022-09-04T14:35:46.418582Z",
"updated_at": "2022-09-04T14:35:46.418603Z",
"structure_string": "Sr2 Zn2 As2 F2\n1.0\n4.128799 0.000000 0.000000\n-0.000000 4.128799 0.000000\n-0.000000 -0.000000 9.111187\nSr Zn As F\n2 2 2 2\ndirect\n0.750000 0.750000 0.846135 Sr\n0.250000 0.250000 0.153865 Sr\n0.250000 0.750000 0.500000 Zn\n0.750000 0.250000 0.500000 Zn\n0.750000 0.750000 0.327560 As\n0.250000 0.250000 0.672441 As\n0.250000 0.750000 0.000000 F\n0.750000 0.250000 0.000000 F\n",
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"formula_full": "Sr2 Zn2 As2 F2",
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{
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"created_at": "2022-09-04T14:35:41.405565Z",
"updated_at": "2022-09-04T14:35:41.405594Z",
"structure_string": "Mn2 Nb2 P4 O16\n1.0\n0.000000 4.945833 0.010461\n6.054829 0.000000 0.000000\n0.000000 -0.350583 -9.963006\nMn Nb P O\n2 2 4 16\ndirect\n0.907164 0.250000 0.282026 Mn\n0.092836 0.750000 0.717975 Mn\n0.410457 0.750000 0.218331 Nb\n0.589542 0.250000 0.781669 Nb\n0.384685 0.250000 0.084565 P\n0.850473 0.750000 0.410663 P\n0.149527 0.250000 0.589338 P\n0.615315 0.750000 0.915435 P\n0.748629 0.954248 0.844141 O\n0.748629 0.545753 0.844141 O\n0.303321 0.447496 0.662996 O\n0.303321 0.052504 0.662996 O\n0.850424 0.250000 0.626364 O\n0.824993 0.750000 0.560679 O\n0.175007 0.250000 0.439321 O\n0.251371 0.454247 0.155859 O\n0.696679 0.552505 0.337004 O\n0.696679 0.947496 0.337004 O\n0.311085 0.750000 0.893311 O\n0.251371 0.045753 0.155859 O\n0.688915 0.250000 0.106690 O\n0.694342 0.750000 0.066156 O\n0.149576 0.750000 0.373636 O\n0.305658 0.250000 0.933844 O\n",
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{
"id": "jvasp-87189",
"created_at": "2022-09-04T14:35:45.418599Z",
"updated_at": "2022-09-04T14:35:45.418629Z",
"structure_string": "Sr2 Fe6 P8 O28\n1.0\n6.986202 0.000000 -2.839092\n0.000000 7.688302 0.000000\n0.045940 0.000000 9.679532\nSr Fe P O\n2 6 8 28\ndirect\n0.500000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.819123 0.129500 0.472656 Fe\n0.819123 0.370499 0.972656 Fe\n0.180877 0.870499 0.527344 Fe\n0.000000 0.000000 0.000000 Fe\n0.180877 0.629500 0.027344 Fe\n-0.000000 0.500000 0.500000 Fe\n0.598073 0.058363 0.700044 P\n0.401926 0.558363 0.799956 P\n0.401926 0.941637 0.299956 P\n0.598073 0.441637 0.200044 P\n0.116588 0.293839 0.807095 P\n0.883412 0.706160 0.192905 P\n0.116588 0.206160 0.307095 P\n0.883412 0.793839 0.692904 P\n-0.007571 0.784985 0.861716 O\n0.028682 0.422090 0.884905 O\n0.028682 0.077910 0.384905 O\n0.971317 0.577908 0.115095 O\n0.007571 0.284985 0.638284 O\n0.971317 0.922090 0.615095 O\n0.840508 0.620443 0.610989 O\n0.394553 0.017638 0.688212 O\n0.159492 0.120443 0.889011 O\n0.159492 0.379557 0.389011 O\n0.840508 0.879557 0.110989 O\n0.279423 0.612244 0.637584 O\n0.720577 0.112244 0.862416 O\n0.720577 0.387756 0.362416 O\n0.279423 0.887755 0.137584 O\n0.622422 0.183997 0.587123 O\n0.007571 0.215015 0.138284 O\n0.377577 0.683997 0.912876 O\n0.622422 0.316002 0.087124 O\n0.677442 0.869571 0.675504 O\n0.322557 0.369571 0.824495 O\n0.322557 0.130428 0.324496 O\n0.677442 0.630428 0.175504 O\n0.394553 0.482362 0.188212 O\n0.605447 0.982362 0.311788 O\n0.605447 0.517638 0.811788 O\n0.377578 0.816002 0.412876 O\n-0.007571 0.715014 0.361716 O\n",
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{
"id": "jvasp-89850",
"created_at": "2022-09-04T14:35:45.354438Z",
"updated_at": "2022-09-04T14:35:45.354460Z",
"structure_string": "Cr2 H16 N4 O8\n1.0\n5.557236 3.177008 -2.622049\n-5.557236 3.177008 2.622049\n-0.002215 0.000000 7.691763\nCr H N O\n2 16 4 8\ndirect\n0.827214 0.172787 0.785957 Cr\n0.172786 0.827214 0.214042 Cr\n0.918384 0.343647 0.195745 H\n0.656353 0.081617 0.195745 H\n0.081617 0.656354 0.804254 H\n0.858870 0.141130 0.410330 H\n0.141130 0.858871 0.589669 H\n0.920103 0.079898 0.249483 H\n0.079897 0.920103 0.750517 H\n0.343647 0.918384 0.804254 H\n0.393178 0.341876 0.179903 H\n0.341876 0.393179 0.820096 H\n0.606822 0.658125 0.820096 H\n0.588693 0.411308 0.394358 H\n0.411307 0.588693 0.605642 H\n0.436965 0.563036 0.264761 H\n0.563036 0.436965 0.735238 H\n0.658125 0.606822 0.179903 H\n0.839492 0.160508 0.263441 N\n0.160508 0.839493 0.736558 N\n0.519116 0.480885 0.253876 N\n0.480885 0.519116 0.746124 N\n0.927615 0.644956 0.078717 O\n0.680734 0.319267 0.641064 O\n0.319266 0.680734 0.358935 O\n0.909030 0.090971 0.660717 O\n0.090970 0.909030 0.339282 O\n0.072386 0.355045 0.921283 O\n0.644956 0.927615 0.921283 O\n0.355044 0.072386 0.078717 O\n",
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"formula_full": "Cr2 H16 N4 O8",
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{
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"created_at": "2022-09-04T14:35:42.091519Z",
"updated_at": "2022-09-04T14:35:42.091546Z",
"structure_string": "Ti8 S16 Cl12 O2\n1.0\n8.686912 -0.000000 2.835099\n4.343457 8.054018 1.417549\n-0.072145 0.000000 12.670986\nTi S Cl O\n8 16 12 2\ndirect\n0.863564 0.377838 0.856737 Ti\n0.212191 0.937955 0.211279 Ti\n0.150146 0.062045 0.711279 Ti\n0.136435 0.622162 0.143264 Ti\n0.241403 0.622162 0.356736 Ti\n0.849854 0.937955 0.288721 Ti\n0.787808 0.062045 0.788722 Ti\n0.758596 0.377838 0.643264 Ti\n0.470282 0.691017 0.264331 S\n0.161298 0.308984 0.764331 S\n0.287190 0.863275 0.386145 S\n0.595365 0.577864 0.792462 S\n0.173230 0.422136 0.292462 S\n0.082474 0.859845 0.828427 S\n0.404634 0.422136 0.207538 S\n0.838701 0.691017 0.235669 S\n0.942319 0.140155 0.328427 S\n0.826770 0.577864 0.707538 S\n0.849536 0.863275 0.113856 S\n0.057680 0.859845 0.671574 S\n0.529718 0.308984 0.735670 S\n0.917525 0.140155 0.171574 S\n0.150464 0.136726 0.886145 S\n0.712810 0.136726 0.613856 S\n0.295849 0.782884 0.034431 Cl\n0.565519 0.077589 0.370087 Cl\n0.791694 0.525946 0.005699 Cl\n0.356892 0.077589 0.129913 Cl\n0.078733 0.217116 0.534431 Cl\n0.434480 0.922411 0.629913 Cl\n0.682360 0.525946 0.494301 Cl\n0.643108 0.922411 0.870088 Cl\n0.208306 0.474055 -0.005699 Cl\n0.921266 0.782884 0.465570 Cl\n0.704150 0.217116 0.965570 Cl\n0.317640 0.474055 0.505699 Cl\n0.109700 0.780600 0.250000 O\n0.890299 0.219401 0.750000 O\n",
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{
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"created_at": "2022-09-04T14:35:44.762213Z",
"updated_at": "2022-09-04T14:35:44.762231Z",
"structure_string": "Li2 U2 As2 O12\n1.0\n5.020961 -0.003536 -0.650928\n-1.397884 5.203256 0.009957\n0.015942 0.079260 10.107872\nLi U As O\n2 2 2 12\ndirect\n0.953890 0.561654 0.226651 Li\n0.046110 0.438346 0.773349 Li\n0.500000 0.500000 0.500000 U\n0.000000 0.000000 0.000000 U\n0.411773 0.015746 0.741320 As\n0.588227 0.984254 0.258680 As\n0.183179 0.824705 0.836973 O\n0.538129 0.172990 0.382014 O\n0.273879 0.858178 0.164054 O\n0.461871 0.827010 0.617986 O\n0.280425 0.256218 0.669647 O\n0.726121 0.141822 0.835946 O\n0.719575 0.743782 0.330353 O\n0.823682 0.502406 0.606781 O\n0.235916 0.310555 0.972330 O\n0.176318 0.497594 0.393219 O\n0.816821 0.175294 0.163027 O\n0.764084 0.689445 0.027670 O\n",
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"formula_full": "Li2 U2 As2 O12",
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{
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"updated_at": "2022-09-04T14:35:41.776827Z",
"structure_string": "Eu2 Mo2 Cl2 O8\n1.0\n6.167805 0.000993 1.504621\n1.789394 5.902533 1.504621\n0.012356 0.009168 6.910233\nEu Mo Cl O\n2 2 2 8\ndirect\n0.221858 0.221858 0.890096 Eu\n0.778141 0.778141 0.109904 Eu\n0.362558 0.362558 0.269423 Mo\n0.637442 0.637442 0.730577 Mo\n0.990288 0.990288 0.760815 Cl\n0.009712 0.009712 0.239184 Cl\n0.114627 0.489605 0.152509 O\n0.460027 0.460027 0.795149 O\n0.489605 0.114627 0.152510 O\n0.294135 0.294135 0.532883 O\n0.885372 0.510394 0.847490 O\n0.510394 0.885372 0.847490 O\n0.705864 0.705864 0.467117 O\n0.539972 0.539972 0.204851 O\n",
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{
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"created_at": "2022-09-04T14:35:43.457421Z",
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"structure_string": "Na2 Fe2 P2 O8\n1.0\n2.719422 4.217623 -0.000000\n-2.719422 4.217623 -0.000000\n0.000000 0.000000 6.809379\nNa Fe P O\n2 2 2 8\ndirect\n0.314314 0.314314 0.750000 Na\n0.685685 0.685685 0.250000 Na\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.336729 0.336729 0.250000 P\n0.663270 0.663270 0.750000 P\n0.210241 0.678867 0.250000 O\n0.321132 0.789758 0.750000 O\n0.230125 0.230125 0.066307 O\n0.230125 0.230125 0.433693 O\n0.769874 0.769874 0.566307 O\n0.769874 0.769874 0.933693 O\n0.678867 0.210241 0.250000 O\n0.789758 0.321132 0.750000 O\n",
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{
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"created_at": "2022-09-04T14:35:46.326171Z",
"updated_at": "2022-09-04T14:35:46.326196Z",
"structure_string": "Zn1 Cu2 Sn1 Te4\n1.0\n6.182036 -0.000000 -0.000000\n-0.000000 6.182036 -0.000000\n-3.091018 -3.091018 6.159803\nZn Cu Sn Te\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Zn\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.500000 0.500000 0.000000 Sn\n0.898752 0.898752 0.274360 Te\n0.375609 0.375609 0.274360 Te\n0.101248 0.624391 0.725640 Te\n0.624391 0.101248 0.725640 Te\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Zn",
"Cu",
"Sn",
"Te"
],
"chemical_system": "Cu-Sn-Te-Zn",
"density": 5.795427270636757,
"density_atomic": 0.03398287393930039,
"volume": 235.41269682750962,
"volume_molar": 17.721104962330855,
"formula_full": "Zn1 Cu2 Sn1 Te4",
"formula_reduced": "ZnCu2SnTe4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 0.2135242583333333,
"spacegroup": 121
}
]
}