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{
"id": "jvasp-96042",
"created_at": "2022-09-04T14:36:12.105237Z",
"updated_at": "2022-09-04T14:36:12.105262Z",
"structure_string": "Ca4 Rh8 O16\n1.0\n3.143710 -0.000000 0.000000\n0.000000 9.062431 0.000000\n0.000000 0.000000 10.832246\nCa Rh O\n4 8 16\ndirect\n0.250000 0.734167 0.160372 Ca\n0.750000 0.265833 0.839628 Ca\n0.250000 0.234167 0.339628 Ca\n0.750000 0.765833 0.660372 Ca\n0.250000 0.552862 0.383358 Rh\n0.250000 0.052863 0.116642 Rh\n0.750000 0.947137 0.883358 Rh\n0.750000 0.907782 0.401634 Rh\n0.250000 0.092218 0.598366 Rh\n0.750000 0.407782 0.098366 Rh\n0.250000 0.592218 0.901634 Rh\n0.750000 0.447137 0.616643 Rh\n0.250000 0.807654 0.831593 O\n0.750000 0.192345 0.168407 O\n0.250000 0.587888 0.572955 O\n0.750000 0.617900 0.027261 O\n0.250000 0.382100 0.972740 O\n0.750000 0.117900 0.472739 O\n0.250000 0.882100 0.527261 O\n0.750000 0.543112 0.788408 O\n0.250000 0.456888 0.211592 O\n0.750000 0.043112 0.711593 O\n0.250000 0.956888 0.288408 O\n0.750000 0.912112 0.072955 O\n0.250000 0.087888 0.927045 O\n0.750000 0.412112 0.427045 O\n0.750000 0.692345 0.331593 O\n0.250000 0.307655 0.668407 O\n",
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{
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"structure_string": "Dy4 Cd1 Se7\n1.0\n6.681569 -0.008217 1.751801\n5.498297 3.796336 1.751801\n0.056240 0.017492 12.159036\nDy Cd Se\n4 1 7\ndirect\n0.701307 0.701307 0.189638 Dy\n0.315900 0.315900 0.789416 Dy\n0.007113 0.007113 0.003465 Dy\n0.110867 0.110866 0.571047 Dy\n0.880973 0.880973 0.420645 Cd\n0.735691 0.735690 0.645340 Se\n0.254182 0.254181 0.348362 Se\n0.345407 0.345407 0.045369 Se\n0.667184 0.667184 0.944854 Se\n0.039445 0.039445 0.221198 Se\n0.967209 0.967209 0.788745 Se\n0.474724 0.474724 0.531923 Se\n",
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"formula_full": "Dy4 Cd1 Se7",
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"formula_anonymous": "AB4C7",
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"spacegroup": 8
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{
"id": "jvasp-27669",
"created_at": "2022-09-04T14:37:28.327017Z",
"updated_at": "2022-09-04T14:37:28.327044Z",
"structure_string": "Ca4 Ni6 O16\n1.0\n2.932932 -5.079986 -0.000000\n2.932932 5.079986 -0.000000\n-0.000000 0.000000 10.353581\nCa Ni O\n4 6 16\ndirect\n0.666667 0.333333 0.973443 Ca\n0.333333 0.666667 0.473443 Ca\n0.666667 0.333333 0.563850 Ca\n0.333333 0.666667 0.063850 Ca\n0.164977 0.329953 0.753423 Ni\n0.835023 0.164976 0.253423 Ni\n0.329953 0.164977 0.253423 Ni\n0.835023 0.670046 0.253423 Ni\n0.670046 0.835023 0.753423 Ni\n0.164976 0.835023 0.753423 Ni\n0.478790 0.521209 0.654821 O\n0.957582 0.478790 0.154821 O\n0.333333 0.666667 0.844576 O\n0.000000 0.000000 0.161355 O\n0.000000 0.000000 0.661355 O\n0.521209 0.478790 0.154821 O\n0.042417 0.521209 0.654821 O\n0.151572 0.848427 0.346179 O\n0.151573 0.303146 0.346179 O\n0.303146 0.151573 0.846179 O\n0.848427 0.151572 0.846179 O\n0.478790 0.957582 0.654821 O\n0.696854 0.848427 0.346179 O\n0.848427 0.696854 0.846179 O\n0.521209 0.042417 0.154821 O\n0.666667 0.333333 0.344576 O\n",
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],
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"density": 4.136060243179589,
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"volume": 308.5212558818659,
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"formula_full": "Ca4 Ni6 O16",
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"formula_anonymous": "A2B3C8",
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{
"id": "jvasp-100084",
"created_at": "2022-09-04T14:36:51.167120Z",
"updated_at": "2022-09-04T14:36:51.167153Z",
"structure_string": "K3 Au1 Cl6\n1.0\n6.568405 0.000000 3.792271\n2.189468 6.192752 3.792271\n0.000000 0.000000 7.584541\nK Au Cl\n3 1 6\ndirect\n0.750001 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.500001 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Au\n0.767731 0.232269 0.232269 Cl\n0.232269 0.232269 0.767731 Cl\n0.232270 0.767731 0.767731 Cl\n0.232270 0.767731 0.232269 Cl\n0.767731 0.232269 0.767730 Cl\n0.767732 0.767731 0.232269 Cl\n",
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"formula_full": "K3 Au1 Cl6",
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{
"id": "jvasp-53170",
"created_at": "2022-09-04T14:36:38.726624Z",
"updated_at": "2022-09-04T14:36:38.726640Z",
"structure_string": "Cr2 In4 S8\n1.0\n6.577848 -0.145224 3.724928\n2.055698 6.250062 3.724928\n0.000000 0.000000 7.449858\nCr In S\n2 4 8\ndirect\n0.625000 0.625000 0.125000 Cr\n0.625000 0.625000 0.625000 Cr\n0.014067 0.014067 0.985933 In\n0.235933 0.235933 0.264067 In\n0.125000 0.625000 0.625000 In\n0.625000 0.125000 0.625000 In\n0.393865 0.393865 0.367766 S\n0.393865 0.393865 0.844505 S\n0.416966 0.827334 0.377851 S\n0.827334 0.416966 0.377851 S\n0.422666 0.833034 0.872150 S\n0.833034 0.422666 0.872150 S\n0.856135 0.856135 0.405495 S\n0.856135 0.856135 0.882235 S\n",
"nsites": 14,
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"volume": 308.5023038310928,
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"formula_full": "Cr2 In4 S8",
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"spacegroup": 74
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{
"id": "jvasp-111852",
"created_at": "2022-09-04T14:38:53.638659Z",
"updated_at": "2022-09-04T14:38:53.638694Z",
"structure_string": "Dy2 Mg2 Mn2 S8\n1.0\n6.587107 -0.163637 4.068159\n2.172711 6.066658 3.716712\n0.063376 -0.125871 7.642337\nDy Mg Mn S\n2 2 2 8\ndirect\n0.500001 0.500000 0.499998 Dy\n-0.000000 0.499999 0.500001 Dy\n0.871546 0.878454 0.878458 Mg\n0.128457 0.121545 0.121542 Mg\n0.500001 0.499999 0.000000 Mn\n0.500003 -0.000002 0.500001 Mn\n0.716334 0.745985 0.768466 S\n0.259366 0.234250 0.725754 S\n0.280631 0.725744 0.234254 S\n0.730784 0.231535 0.254015 S\n0.719368 0.274254 0.765747 S\n0.269218 0.768466 0.745982 S\n0.283666 0.254017 0.231533 S\n0.740636 0.765748 0.274247 S\n",
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"formula_full": "Dy2 Mg2 Mn2 S8",
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"spacegroup": 15
},
{
"id": "jvasp-52817",
"created_at": "2022-09-04T14:36:12.927248Z",
"updated_at": "2022-09-04T14:36:12.927271Z",
"structure_string": "Li1 Al3 Si9 N14 O2\n1.0\n5.709014 -0.000850 -0.003979\n0.016098 7.880025 0.002539\n0.026794 3.904131 6.858375\nLi Al Si N O\n1 3 9 14 2\ndirect\n0.285365 0.333040 0.338636 Li\n0.542050 0.754798 0.166264 Al\n0.842942 0.424011 0.496611 Al\n0.340417 0.575750 0.909247 Al\n0.050688 0.250552 0.921974 Si\n0.331845 0.512185 0.570929 Si\n0.039848 0.915922 0.832491 Si\n0.342055 0.910514 0.514322 Si\n0.540092 0.093526 0.741285 Si\n0.840324 0.083186 0.428631 Si\n0.543086 0.171070 0.082174 Si\n0.851809 0.482505 0.080528 Si\n0.051051 0.832354 0.252880 Si\n0.799132 0.013356 0.676569 N\n0.291845 0.309285 0.019327 N\n0.053332 0.663227 0.954237 N\n0.073010 0.387276 0.672106 N\n0.414995 0.669299 0.653022 N\n0.297785 0.991462 0.685361 N\n0.280218 0.668711 0.320515 N\n0.795690 0.316745 0.000614 N\n0.563741 0.053185 0.342951 N\n0.540924 0.344659 0.587930 N\n0.544149 0.014452 0.987829 N\n0.918543 0.331579 0.324862 N\n0.041931 0.997289 0.003829 N\n0.065429 0.947957 0.393975 N\n0.580750 0.595211 0.059563 O\n0.805741 0.690238 0.314663 O\n",
"nsites": 29,
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"elements": [
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],
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"density": 3.061523048029216,
"density_atomic": 0.09400842318179208,
"volume": 308.48299565582795,
"volume_molar": 6.405958696227119,
"formula_full": "Li1 Al3 Si9 N14 O2",
"formula_reduced": "LiAl3Si9(N7O)2",
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{
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"created_at": "2022-09-04T14:38:54.474999Z",
"updated_at": "2022-09-04T14:38:54.475029Z",
"structure_string": "Dy1 Sn7\n1.0\n6.756703 0.000000 -0.000000\n0.000000 6.756703 0.000000\n0.000000 -0.000000 6.756703\nDy Sn\n1 7\ndirect\n0.000000 0.000000 0.500000 Dy\n0.257199 0.257199 0.757199 Sn\n0.000000 0.500000 0.000000 Sn\n0.257199 0.742800 0.242801 Sn\n0.500000 0.000000 0.000000 Sn\n0.742800 0.257199 0.242801 Sn\n0.500000 0.500000 0.500000 Sn\n0.742800 0.742800 0.757199 Sn\n",
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],
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"volume": 308.46400145039945,
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"formula_full": "Dy1 Sn7",
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"spacegroup": 215
},
{
"id": "jvasp-88027",
"created_at": "2022-09-04T14:35:56.713722Z",
"updated_at": "2022-09-04T14:35:56.713743Z",
"structure_string": "Sr6 Cu2 Ir2 O12\n1.0\n6.742267 0.043354 -0.133473\n-0.140490 6.759185 -0.251228\n0.041571 0.046502 6.765024\nSr Cu Ir O\n6 2 2 12\ndirect\n0.750000 0.603280 0.396719 Sr\n0.250000 0.396719 0.603280 Sr\n0.618970 0.743139 0.890333 Sr\n0.881031 0.109665 0.256860 Sr\n0.381030 0.256860 0.109666 Sr\n0.118970 0.890333 0.743139 Sr\n0.250000 0.803682 0.196317 Cu\n0.750000 0.196316 0.803682 Cu\n0.000000 0.500000 -0.000000 Ir\n0.500000 -0.000000 0.500000 Ir\n0.073344 0.432617 0.280191 O\n0.426656 0.719807 0.567382 O\n0.717227 0.399860 0.035311 O\n0.782773 0.964688 0.600139 O\n0.282773 0.600138 0.964689 O\n0.539266 0.902319 0.216233 O\n0.039266 0.216232 0.902319 O\n0.460734 0.097680 0.783767 O\n0.960734 0.783766 0.097680 O\n0.573345 0.280191 0.432618 O\n0.217227 0.035310 0.399861 O\n0.926656 0.567381 0.719808 O\n",
"nsites": 22,
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"elements": [
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],
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"volume": 308.4551244293081,
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"formula_full": "Sr6 Cu2 Ir2 O12",
"formula_reduced": "Sr3CuIrO6",
"formula_anonymous": "ABC3D6",
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"spacegroup": 15
},
{
"id": "jvasp-63423",
"created_at": "2022-09-04T14:35:44.314190Z",
"updated_at": "2022-09-04T14:35:44.314219Z",
"structure_string": "Li4 Mg4 As4 O16\n1.0\n4.915941 0.000000 0.000000\n0.000000 5.986967 0.000000\n0.000000 0.000000 10.480361\nLi Mg As O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.992674 0.750000 0.726331 Mg\n0.492674 0.250000 0.773669 Mg\n0.007326 0.250000 0.273669 Mg\n0.507326 0.750000 0.226331 Mg\n0.065553 0.750000 0.406794 As\n0.565553 0.250000 0.093206 As\n0.934447 0.250000 0.593206 As\n0.434447 0.750000 0.906794 As\n0.224218 0.970949 0.329571 O\n0.724218 0.029052 0.170429 O\n0.224218 0.529052 0.329571 O\n0.724218 0.470949 0.170429 O\n0.775781 0.029052 0.670429 O\n0.275781 0.970949 0.829571 O\n0.293211 0.750000 0.057012 O\n0.281429 0.250000 0.596295 O\n0.706789 0.250000 0.942987 O\n0.206789 0.750000 0.557012 O\n0.718571 0.750000 0.403705 O\n0.218571 0.250000 0.096295 O\n0.275781 0.529052 0.829571 O\n0.781429 0.750000 0.903705 O\n0.793211 0.250000 0.442987 O\n0.775781 0.470949 0.670429 O\n",
"nsites": 28,
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"elements": [
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"As",
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],
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"density_atomic": 0.0907754191093711,
"volume": 308.45354694825585,
"volume_molar": 6.63410956301309,
"formula_full": "Li4 Mg4 As4 O16",
"formula_reduced": "LiMgAsO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 62
},
{
"id": "jvasp-46689",
"created_at": "2022-09-04T14:38:00.058130Z",
"updated_at": "2022-09-04T14:38:00.058139Z",
"structure_string": "Li2 Mn7 F16\n1.0\n6.433180 0.000001 0.000000\n-3.216591 1.857099 8.606125\n3.216592 -5.571297 0.000000\nLi Mn F\n2 7 16\ndirect\n0.325254 -0.024236 0.325255 Li\n0.674745 0.024236 0.674746 Li\n0.000000 0.000000 0.000000 Mn\n0.267455 0.669838 0.517076 Mn\n0.114691 0.330161 0.732545 Mn\n0.482924 0.330161 0.114691 Mn\n0.517075 0.669838 0.885309 Mn\n0.885309 0.669838 0.267455 Mn\n0.732545 0.330161 0.482924 Mn\n0.825075 0.595074 0.598990 F\n0.828990 0.404925 0.174925 F\n0.074626 0.887165 0.189789 F\n0.622752 0.887165 0.074626 F\n0.401010 0.404925 0.828991 F\n0.597160 0.791478 0.597160 F\n0.402840 0.208521 0.402840 F\n0.171009 0.595074 0.825075 F\n0.377248 0.112834 -0.074626 F\n-0.074627 0.112834 0.810212 F\n0.810211 0.112834 0.377249 F\n0.174925 0.404925 0.401010 F\n0.189789 0.887165 0.622752 F\n0.220569 0.661705 0.220569 F\n0.598990 0.595074 0.171009 F\n0.779430 0.338294 0.779431 F\n",
"nsites": 25,
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"elements": [
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],
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"density": 3.781446617266366,
"density_atomic": 0.08104949365703502,
"volume": 308.4535001019099,
"volume_molar": 7.430201582113504,
"formula_full": "Li2 Mn7 F16",
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{
"id": "jvasp-107625",
"created_at": "2022-09-04T14:36:45.656719Z",
"updated_at": "2022-09-04T14:36:45.656735Z",
"structure_string": "Rb2 Ag1 Bi1 Cl6\n1.0\n6.567906 -0.000000 3.791982\n2.189302 6.192281 3.791982\n-0.000000 -0.000000 7.583965\nRb Ag Bi Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.499999 Ag\n0.000000 0.000000 0.000000 Bi\n0.747838 0.252162 0.252162 Cl\n0.252162 0.252162 0.747837 Cl\n0.252162 0.747838 0.747837 Cl\n0.252162 0.747838 0.252162 Cl\n0.747838 0.252162 0.747837 Cl\n0.747838 0.747838 0.252161 Cl\n",
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],
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"volume": 308.44227988153256,
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"formula_full": "Rb2 Ag1 Bi1 Cl6",
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"spacegroup": 225
}
]
}