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"results": [
{
"id": "oqmd-1499549",
"created_at": "2022-09-04T15:53:25.428041Z",
"updated_at": "2022-09-04T15:53:25.428070Z",
"structure_string": "Pr2 Nd2 C1 I2 Br1 Cl2\n1.0\n9.087654 -2.011129 0.000000\n9.087654 2.011129 0.000000\n-1.729994 0.000000 8.391319\nBr C Cl I Nd Pr\n1 1 2 2 2 2\ndirect\n0.500000 0.500000 0.500000 Br\n0.500000 0.500000 0.000000 C\n0.829936 0.829936 0.153516 Cl\n0.170064 0.170064 0.846484 Cl\n0.171055 0.171055 0.352623 I\n0.828945 0.828945 0.647377 I\n0.641570 0.641570 0.065733 Nd\n0.358430 0.358430 0.934267 Nd\n0.995720 0.995720 0.203657 Pr\n0.004280 0.004280 0.796343 Pr\n",
"nsites": 10,
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"density_atomic": 0.032602286610311934,
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"volume_molar": 18.471528797907165,
"formula_full": "Pr2 Nd2 C1 I2 Br1 Cl2",
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{
"id": "oqmd-1557888",
"created_at": "2022-09-04T15:55:41.766171Z",
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"structure_string": "Tb2 Nd2 Gd2 S4 N2 O2\n1.0\n7.682006 -1.942382 0.000000\n7.682006 1.942382 0.000000\n-1.627534 0.000000 9.553967\nGd N Nd O S Tb\n2 2 2 2 4 2\ndirect\n0.051588 0.051588 0.268748 Gd\n0.948412 0.948412 0.731252 Gd\n0.903957 0.903957 0.201385 N\n0.096043 0.096043 0.798615 N\n0.386052 0.386052 0.054178 Nd\n0.613948 0.613948 0.945822 Nd\n0.539569 0.539569 0.144734 O\n0.460431 0.460431 0.855266 O\n0.214671 0.214671 0.159854 S\n0.635439 0.635439 0.472119 S\n0.364561 0.364561 0.527881 S\n0.785329 0.785329 0.840146 S\n0.802522 0.802522 0.332658 Tb\n0.197478 0.197478 0.667342 Tb\n",
"nsites": 14,
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"elements": [
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"density": 6.459508666113467,
"density_atomic": 0.04910265964237121,
"volume": 285.1169387150518,
"volume_molar": 12.26438812858811,
"formula_full": "Tb2 Nd2 Gd2 S4 N2 O2",
"formula_reduced": "TbNdGdS2NO",
"formula_anonymous": "ABCDEF2",
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"spacegroup": 12
},
{
"id": "oqmd-1558243",
"created_at": "2022-09-04T15:55:42.195313Z",
"updated_at": "2022-09-04T15:55:42.195334Z",
"structure_string": "Tb2 Nd2 Gd2 Se4 N2 O2\n1.0\n7.824511 -1.989361 0.000000\n7.824511 1.989361 0.000000\n-0.735373 0.000000 9.623318\nGd N Nd O Se Tb\n2 2 2 2 4 2\ndirect\n0.794560 0.794560 0.321579 Gd\n0.205440 0.205440 0.678421 Gd\n0.894561 0.894561 0.177906 N\n0.105439 0.105439 0.822094 N\n0.034382 0.034382 0.272517 Nd\n0.965618 0.965618 0.727483 Nd\n0.530379 0.530379 0.141825 O\n0.469621 0.469621 0.858175 O\n0.207759 0.207759 0.152047 Se\n0.624047 0.624047 0.491548 Se\n0.375953 0.375953 0.508452 Se\n0.792241 0.792241 0.847953 Se\n0.390485 0.390485 0.050247 Tb\n0.609515 0.609515 0.949753 Tb\n",
"nsites": 14,
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"elements": [
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"density_atomic": 0.0467307119633795,
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"volume_molar": 12.886901369530273,
"formula_full": "Tb2 Nd2 Gd2 Se4 N2 O2",
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"formula_anonymous": "ABCDEF2",
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"spacegroup": 12
},
{
"id": "oqmd-1490494",
"created_at": "2022-09-04T15:53:23.438653Z",
"updated_at": "2022-09-04T15:53:23.438680Z",
"structure_string": "Nd2 Y2 C1 I2 Br2 Cl1\n1.0\n9.471526 -1.963896 0.000000\n9.471526 1.963896 0.000000\n-1.693629 0.000000 8.012247\nBr C Cl I Nd Y\n2 1 1 2 2 2\ndirect\n0.160413 0.160413 0.331028 Br\n0.839587 0.839587 0.668972 Br\n0.500000 0.500000 0.000000 C\n0.500000 0.500000 0.500000 Cl\n0.826706 0.826706 0.184573 I\n0.173294 0.173294 0.815427 I\n0.999264 0.999264 0.212747 Nd\n0.000736 0.000736 0.787253 Nd\n0.630644 0.630644 0.068806 Y\n0.369356 0.369356 0.931194 Y\n",
"nsites": 10,
"nelements": 6,
"elements": [
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],
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"density_atomic": 0.033548818788373506,
"volume": 298.07308755280366,
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"formula_full": "Nd2 Y2 C1 I2 Br2 Cl1",
"formula_reduced": "Nd2Y2CI2Br2Cl",
"formula_anonymous": "ABC2D2E2F2",
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"spacegroup": 12
},
{
"id": "oqmd-1558169",
"created_at": "2022-09-04T15:55:42.203090Z",
"updated_at": "2022-09-04T15:55:42.203102Z",
"structure_string": "Nd4 Dy2 Se2 S2 N2 O2\n1.0\n7.872325 -1.983889 0.000000\n7.872325 1.983889 0.000000\n-1.323767 0.000000 9.681197\nDy N Nd O S Se\n2 2 4 2 2 2\ndirect\n0.394517 0.394517 0.055679 Dy\n0.605483 0.605483 0.944321 Dy\n0.904001 0.904001 0.186074 N\n0.095999 0.095999 0.813926 N\n0.048944 0.048944 0.267611 Nd\n0.803222 0.803222 0.329103 Nd\n0.196778 0.196778 0.670897 Nd\n0.951056 0.951056 0.732389 Nd\n0.536733 0.536733 0.136804 O\n0.463267 0.463267 0.863196 O\n0.630904 0.630904 0.474817 S\n0.369096 0.369096 0.525183 S\n0.212942 0.212942 0.143141 Se\n0.787058 0.787058 0.856859 Se\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Dy-N-Nd-O-S-Se",
"density": 6.501782532214738,
"density_atomic": 0.04629654670870081,
"volume": 302.39836435508676,
"volume_molar": 13.007753683857851,
"formula_full": "Nd4 Dy2 Se2 S2 N2 O2",
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"formula_anonymous": "ABCDEF2",
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"spacegroup": 12
},
{
"id": "oqmd-1557928",
"created_at": "2022-09-04T15:55:41.833057Z",
"updated_at": "2022-09-04T15:55:41.833086Z",
"structure_string": "Tb2 Dy2 Ho2 S4 N2 O2\n1.0\n7.550044 -1.907512 0.000000\n7.550044 1.907512 0.000000\n-1.610885 0.000000 9.391481\nDy Ho N O S Tb\n2 2 2 2 4 2\ndirect\n0.388826 0.388826 0.054955 Dy\n0.611174 0.611174 0.945045 Dy\n0.052033 0.052033 0.262742 Ho\n0.947967 0.947967 0.737258 Ho\n0.904653 0.904653 0.193955 N\n0.095347 0.095347 0.806045 N\n0.539801 0.539801 0.139352 O\n0.460199 0.460199 0.860648 O\n0.214266 0.214266 0.151244 S\n0.632888 0.632888 0.468992 S\n0.367112 0.367112 0.531008 S\n0.785734 0.785734 0.848756 S\n0.802669 0.802669 0.329593 Tb\n0.197331 0.197331 0.670407 Tb\n",
"nsites": 14,
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"elements": [
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],
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"density": 7.126795855119296,
"density_atomic": 0.051754390032956524,
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"volume_molar": 11.63599987588527,
"formula_full": "Tb2 Dy2 Ho2 S4 N2 O2",
"formula_reduced": "TbDyHoS2NO",
"formula_anonymous": "ABCDEF2",
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"spacegroup": 12
},
{
"id": "oqmd-1557873",
"created_at": "2022-09-04T15:55:41.726296Z",
"updated_at": "2022-09-04T15:55:41.726324Z",
"structure_string": "Tb2 Ho2 Er2 Se4 N2 O2\n1.0\n7.704176 -1.938654 0.000000\n7.704176 1.938654 0.000000\n-1.285469 0.000000 9.572867\nEr Ho N O Se Tb\n2 2 2 2 4 2\ndirect\n0.606646 0.606646 0.443889 Er\n0.393354 0.393354 0.556111 Er\n0.953577 0.953577 0.243084 Ho\n0.046423 0.046423 0.756916 Ho\n0.095485 0.095485 0.313381 N\n0.904515 0.904515 0.686619 N\n0.462691 0.462691 0.363209 O\n0.537309 0.537309 0.636791 O\n0.372599 0.372599 0.029839 Se\n0.786852 0.786852 0.353220 Se\n0.213148 0.213148 0.646780 Se\n0.627401 0.627401 0.970161 Se\n0.195559 0.195559 0.174705 Tb\n0.804441 0.804441 0.825295 Tb\n",
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"formula_full": "Tb2 Ho2 Er2 Se4 N2 O2",
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"spacegroup": 12
},
{
"id": "oqmd-1558056",
"created_at": "2022-09-04T15:55:41.722991Z",
"updated_at": "2022-09-04T15:55:41.723015Z",
"structure_string": "Nd4 Gd2 Se2 S2 N2 O2\n1.0\n7.931329 -1.985513 0.000000\n7.931329 1.985513 0.000000\n-1.363235 0.000000 9.692845\nGd N Nd O S Se\n2 2 4 2 2 2\ndirect\n0.803841 0.803841 0.334475 Gd\n0.196159 0.196159 0.665525 Gd\n0.901961 0.901961 0.198796 N\n0.098039 0.098039 0.801204 N\n0.389642 0.389642 0.055793 Nd\n0.047185 0.047185 0.274107 Nd\n0.952815 0.952815 0.725893 Nd\n0.610358 0.610358 0.944207 Nd\n0.536411 0.536411 0.144180 O\n0.463589 0.463589 0.855820 O\n0.634327 0.634327 0.477821 S\n0.365673 0.365673 0.522179 S\n0.213634 0.213634 0.157317 Se\n0.786366 0.786366 0.842683 Se\n",
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"density_atomic": 0.04585936869923676,
"volume": 305.28113223313954,
"volume_molar": 13.131756783429566,
"formula_full": "Nd4 Gd2 Se2 S2 N2 O2",
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"spacegroup": 12
},
{
"id": "oqmd-1557911",
"created_at": "2022-09-04T15:55:41.794754Z",
"updated_at": "2022-09-04T15:55:41.794777Z",
"structure_string": "Tb2 Gd2 Dy2 S4 N2 O2\n1.0\n7.589227 -1.918550 0.000000\n7.589227 1.918550 0.000000\n-1.582160 0.000000 9.423673\nDy Gd N O S Tb\n2 2 2 2 4 2\ndirect\n0.801926 0.801926 0.329366 Dy\n0.198074 0.198074 0.670634 Dy\n0.387575 0.387575 0.054505 Gd\n0.612425 0.612425 0.945495 Gd\n0.903545 0.903545 0.195958 N\n0.096455 0.096455 0.804042 N\n0.539390 0.539390 0.140870 O\n0.460610 0.460610 0.859130 O\n0.214736 0.214736 0.153930 S\n0.634866 0.634866 0.472337 S\n0.365134 0.365134 0.527663 S\n0.785264 0.785264 0.846070 S\n0.051548 0.051548 0.266025 Tb\n0.948452 0.948452 0.733975 Tb\n",
"nsites": 14,
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},
{
"id": "oqmd-1524205",
"created_at": "2022-09-04T15:55:07.106820Z",
"updated_at": "2022-09-04T15:55:07.106847Z",
"structure_string": "Cs1 Cr1 P2 Se3 S2 O2\n1.0\n4.479712 -5.675067 0.000000\n4.479712 5.675067 0.000000\n-1.892086 0.000000 6.682108\nCr Cs O P S Se\n1 1 2 2 2 3\ndirect\n0.457666 0.542334 0.000000 Cr\n0.151609 0.848391 0.500000 Cs\n0.506199 0.829820 0.110507 O\n0.170180 0.493801 0.889493 O\n0.429394 0.012257 0.112231 P\n0.987743 0.570606 0.887769 P\n0.669626 0.575861 0.323929 S\n0.424139 0.330374 0.676071 S\n0.093316 0.906684 0.000000 Se\n0.822538 0.361991 0.390379 Se\n0.638009 0.177462 0.609621 Se\n",
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"formula_full": "Cs1 Cr1 P2 Se3 S2 O2",
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},
{
"id": "oqmd-1524204",
"created_at": "2022-09-04T15:55:06.870059Z",
"updated_at": "2022-09-04T15:55:06.870079Z",
"structure_string": "Cs1 Cr1 P2 Se2 S3 O2\n1.0\n4.267622 -5.040483 0.000000\n4.267622 5.040483 0.000000\n-0.020383 0.000000 6.940684\nCr Cs O P S Se\n1 1 2 2 3 2\ndirect\n0.458264 0.541736 0.000000 Cr\n0.141097 0.858903 0.500000 Cs\n0.500094 0.854842 0.021991 O\n0.145158 0.499906 0.978009 O\n0.647520 0.050430 0.089918 P\n0.949570 0.352480 0.910082 P\n0.959593 0.040407 0.000000 S\n0.679097 0.603352 0.286895 S\n0.396648 0.320903 0.713105 S\n0.855381 0.382004 0.401500 Se\n0.617996 0.144619 0.598500 Se\n",
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"density_atomic": 0.03683853220665449,
"volume": 298.6003877215544,
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"formula_full": "Cs1 Cr1 P2 Se2 S3 O2",
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},
{
"id": "oqmd-1524193",
"created_at": "2022-09-04T15:55:07.434511Z",
"updated_at": "2022-09-04T15:55:07.434540Z",
"structure_string": "Cs1 Cr1 P2 Se4 S2 O1\n1.0\n3.283274 -5.113897 0.000000\n3.283274 5.113897 0.000000\n-0.586523 0.000000 10.206430\nCr Cs O P S Se\n1 1 1 2 2 4\ndirect\n0.436585 0.563415 0.000000 Cr\n0.025210 0.974790 0.500000 Cs\n0.052450 0.947550 0.000000 O\n0.877042 0.711598 0.078477 P\n0.288402 0.122958 0.921523 P\n0.657075 0.337250 0.405020 S\n0.662750 0.342925 0.594980 S\n0.025368 0.447345 0.108237 Se\n0.382294 0.609402 0.389900 Se\n0.390598 0.617706 0.610100 Se\n0.552655 0.974632 0.891763 Se\n",
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"elements": [
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],
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"formula_full": "Cs1 Cr1 P2 Se4 S2 O1",
"formula_reduced": "CsCrP2Se4S2O",
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}
]
}