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{
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{
"id": "jvasp-7127",
"created_at": "2022-09-04T14:38:33.515439Z",
"updated_at": "2022-09-04T14:38:33.515463Z",
"structure_string": "H6 Pb1 C1 Br3 N1\n1.0\n5.959283 0.000191 0.114473\n0.000187 5.902963 -0.000272\n0.114993 -0.000266 6.020397\nH Pb C Br N\n6 1 1 3 1\ndirect\n0.943208 0.999908 0.768066 H\n0.813533 0.152762 -0.002797 H\n0.813505 0.847178 -0.002771 H\n0.221456 0.142931 0.020897 H\n0.221445 0.856909 0.020903 H\n0.104300 0.999957 0.234232 H\n0.479531 0.499954 0.490891 Pb\n0.907636 -0.000054 0.948020 C\n0.435197 0.499934 0.986900 Br\n0.442577 -0.000051 0.526989 Br\n0.969635 0.499931 0.441803 Br\n0.125954 0.999935 0.062655 N\n",
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{
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"structure_string": "Mg1 As1 Ru2\n1.0\n0.000000 3.127549 3.127549\n3.127549 0.000000 3.127549\n3.127549 3.127549 -0.000000\nMg As Ru\n1 1 2\ndirect\n0.750000 0.750000 0.750000 Mg\n0.500000 0.500000 0.500000 As\n0.000000 0.000000 0.000000 Ru\n0.250000 0.250000 0.250000 Ru\n",
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"formula_full": "Mg1 As1 Ru2",
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{
"id": "jvasp-19032",
"created_at": "2022-09-04T14:38:08.168449Z",
"updated_at": "2022-09-04T14:38:08.168475Z",
"structure_string": "Lu4 Ti4 O14\n1.0\n6.131594 -0.000000 3.540077\n2.043865 5.780923 3.540077\n0.000000 0.000000 7.080155\nLu Ti O\n4 4 14\ndirect\n0.500000 0.500000 0.500000 Lu\n0.000000 0.500000 0.500000 Lu\n0.500000 -0.000000 0.500000 Lu\n0.500000 0.500000 0.000000 Lu\n0.000000 0.000000 0.000000 Ti\n-0.000000 -0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.500000 0.000000 Ti\n0.084012 0.665988 0.084011 O\n0.665988 0.084011 0.665989 O\n0.665988 0.084011 0.084012 O\n0.625000 0.625000 0.625000 O\n0.915988 0.334011 0.334012 O\n0.334012 0.915988 0.334011 O\n0.334011 0.334011 0.915988 O\n0.915989 0.915988 0.334012 O\n0.915988 0.334011 0.915989 O\n0.084012 0.665988 0.665988 O\n0.334012 0.915988 0.915989 O\n0.375000 0.375000 0.375000 O\n0.665989 0.665988 0.084012 O\n0.084011 0.084011 0.665988 O\n",
"nsites": 22,
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"elements": [
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],
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"density_atomic": 0.0876615892849274,
"volume": 250.96510546361606,
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"formula_full": "Lu4 Ti4 O14",
"formula_reduced": "Lu2Ti2O7",
"formula_anonymous": "A2B2C7",
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"spacegroup": 227
},
{
"id": "jvasp-74881",
"created_at": "2022-09-04T14:35:50.657147Z",
"updated_at": "2022-09-04T14:35:50.657173Z",
"structure_string": "Ti1 Be1 Si1\n1.0\n1.370843 -2.374370 0.000000\n1.370843 2.374370 0.000000\n0.000000 0.000000 6.284160\nTi Be Si\n1 1 1\ndirect\n0.333332 0.666666 0.668825 Ti\n0.000000 0.000000 0.015340 Be\n0.666666 0.333332 0.315836 Si\n",
"nsites": 3,
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"volume": 40.908480155778925,
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"formula_full": "Ti1 Be1 Si1",
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},
{
"id": "jvasp-47337",
"created_at": "2022-09-04T14:38:05.346961Z",
"updated_at": "2022-09-04T14:38:05.346982Z",
"structure_string": "Li2 Fe2 Si1 O6\n1.0\n5.274044 0.000000 0.000000\n-2.637022 4.809374 0.000000\n0.000000 0.000000 6.081620\nLi Fe Si O\n2 2 1 6\ndirect\n0.000000 0.000000 0.286799 Li\n0.000000 0.000000 0.713201 Li\n0.000000 0.500000 0.671073 Fe\n0.500000 0.500000 0.328926 Fe\n0.500000 -0.000000 0.000000 Si\n0.216564 0.816203 0.845008 O\n0.160915 0.321827 0.500000 O\n0.599640 0.816203 0.154992 O\n0.400360 0.183796 0.154992 O\n0.839085 0.678172 0.500000 O\n0.783435 0.183796 0.845008 O\n",
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"elements": [
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},
{
"id": "jvasp-100553",
"created_at": "2022-09-04T14:36:37.666915Z",
"updated_at": "2022-09-04T14:36:37.666942Z",
"structure_string": "Mg1 Cd1 C2 O6\n1.0\n4.393786 -0.013472 3.910715\n1.746425 4.031815 3.910715\n-0.020586 -0.013472 5.882059\nMg Cd C O\n1 1 2 6\ndirect\n0.500000 0.500001 0.500000 Mg\n0.000000 0.000000 0.000000 Cd\n0.244728 0.244728 0.244728 C\n0.755272 0.755274 0.755272 C\n0.963530 0.275023 0.496735 O\n0.275021 0.496736 0.963530 O\n0.496735 0.963531 0.275022 O\n0.036470 0.724979 0.503265 O\n0.724979 0.503266 0.036470 O\n0.503265 0.036471 0.724979 O\n",
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"density": 4.067757481132811,
"density_atomic": 0.09541637344747883,
"volume": 104.80381551604891,
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"formula_full": "Mg1 Cd1 C2 O6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 148
},
{
"id": "jvasp-26399",
"created_at": "2022-09-04T14:37:38.597790Z",
"updated_at": "2022-09-04T14:37:38.597817Z",
"structure_string": "Nd2 Ti2 S2 O5\n1.0\n3.812820 0.000000 -0.627617\n-0.103311 3.811434 -0.627619\n0.015532 0.015952 11.989751\nNd Ti S O\n2 2 2 5\ndirect\n0.334044 0.334043 0.668089 Nd\n0.665956 0.665955 0.331911 Nd\n0.077537 0.077537 0.155075 Ti\n0.922462 0.922461 0.844925 Ti\n0.203949 0.203949 0.407897 S\n0.796051 0.796050 0.592102 S\n0.903267 0.403267 0.806535 O\n0.096732 0.596731 0.193465 O\n0.403268 0.903267 0.806535 O\n0.596732 0.096732 0.193465 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 11,
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"elements": [
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],
"chemical_system": "Nd-O-S-Ti",
"density": 5.033053379380746,
"density_atomic": 0.06310409203279833,
"volume": 174.31516159495254,
"volume_molar": 9.543185815699548,
"formula_full": "Nd2 Ti2 S2 O5",
"formula_reduced": "Nd2Ti2S2O5",
"formula_anonymous": "A2B2C2D5",
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"spacegroup": 139
},
{
"id": "jvasp-87910",
"created_at": "2022-09-04T14:37:40.573614Z",
"updated_at": "2022-09-04T14:37:40.573643Z",
"structure_string": "Mg12 Mn8 Si12 O48\n1.0\n9.564288 0.000000 -3.381486\n-4.782145 8.282917 -3.381486\n-0.000000 -0.000000 10.144460\nMg Mn Si O\n12 8 12 48\ndirect\n0.250000 0.875000 0.625000 Mg\n0.250000 0.375000 0.125000 Mg\n0.375001 0.750000 0.125000 Mg\n0.125000 0.250000 0.375000 Mg\n0.375000 0.125000 0.250000 Mg\n0.125000 0.375000 0.750000 Mg\n0.750000 0.125000 0.375000 Mg\n0.750001 0.625000 0.875000 Mg\n0.625000 0.250000 0.875000 Mg\n0.875001 0.750000 0.625000 Mg\n0.625001 0.875000 0.750000 Mg\n0.875002 0.625000 0.250000 Mg\n1.000000 0.500000 0.500000 Mn\n0.500000 0.500000 -0.000000 Mn\n1.000000 0.500000 0.999999 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.999999 Mn\n0.500000 -0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.375000 0.625000 0.750000 Si\n0.125001 0.875000 0.250000 Si\n0.625000 0.375000 0.250000 Si\n0.375001 0.250000 0.625000 Si\n0.750001 0.375000 0.625000 Si\n0.125001 0.750000 0.875000 Si\n0.250000 0.125000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.625001 0.750000 0.375000 Si\n0.250000 0.625000 0.375000 Si\n0.750001 0.875000 0.125000 Si\n0.875000 0.125000 0.749999 Si\n0.191207 0.213459 0.589289 O\n0.786542 0.410710 0.808792 O\n0.022252 0.308793 0.898082 O\n0.124170 0.601919 0.910711 O\n0.213459 0.589290 0.191208 O\n0.213459 0.124170 0.022252 O\n0.589290 0.191208 0.213459 O\n0.601918 0.191208 0.477749 O\n0.713459 0.691208 0.089289 O\n0.910712 0.286542 0.308793 O\n0.808793 0.786542 0.410710 O\n0.101918 0.624169 0.410710 O\n0.691208 0.089289 0.713458 O\n0.089289 0.713458 0.691207 O\n0.977750 0.786542 0.875831 O\n0.808794 0.522252 0.398083 O\n0.410710 0.101918 0.624169 O\n0.398082 0.808793 0.522251 O\n0.875832 0.977749 0.786541 O\n0.624169 0.410710 0.101918 O\n0.101919 0.977749 0.691208 O\n0.398082 0.089289 0.875830 O\n0.089290 0.875832 0.398082 O\n0.522251 0.624169 0.713458 O\n0.624169 0.713458 0.522251 O\n0.691207 0.101918 0.977748 O\n0.522251 0.398082 0.808792 O\n0.308793 0.910711 0.286541 O\n0.410712 0.808793 0.786541 O\n0.286542 0.477749 0.375831 O\n0.022251 0.213459 0.124169 O\n0.191208 0.477749 0.601919 O\n0.589289 0.898082 0.375831 O\n0.124170 0.022252 0.213459 O\n0.477750 0.601919 0.191208 O\n0.375832 0.589290 0.898082 O\n0.898082 0.022252 0.308792 O\n0.786542 0.875832 0.977748 O\n0.601919 0.910711 0.124170 O\n0.477748 0.375830 0.286540 O\n0.375830 0.286542 0.477749 O\n0.308793 0.898082 0.022252 O\n0.286542 0.308793 0.910711 O\n0.713459 0.522252 0.624170 O\n0.977750 0.691208 0.101918 O\n0.875832 0.398082 0.089290 O\n0.910711 0.124170 0.601918 O\n0.898082 0.375830 0.589288 O\n",
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"volume": 803.646187302853,
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"formula_full": "Mg12 Mn8 Si12 O48",
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},
{
"id": "jvasp-40914",
"created_at": "2022-09-04T14:37:35.391836Z",
"updated_at": "2022-09-04T14:37:35.391854Z",
"structure_string": "Pm2 Co1 Ir1\n1.0\n-0.000001 3.473469 3.473470\n3.473470 0.000000 3.473469\n3.473470 3.473469 -0.000001\nPm Co Ir\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Pm\n0.500001 0.500001 0.500001 Pm\n0.250000 0.250000 0.250000 Co\n0.750000 0.749999 0.749999 Ir\n",
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"formula_full": "Pm2 Co1 Ir1",
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},
{
"id": "jvasp-100365",
"created_at": "2022-09-04T14:36:37.838203Z",
"updated_at": "2022-09-04T14:36:37.838230Z",
"structure_string": "Nd2 Mn3 Fe1 Ge4\n1.0\n4.001027 0.000000 0.000000\n0.000000 4.001027 0.000000\n-0.000000 0.000000 10.905895\nNd Mn Fe Ge\n2 3 1 4\ndirect\n0.500000 0.000000 0.752985 Nd\n0.000000 0.500000 0.247015 Nd\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.877536 Ge\n0.500000 0.000000 0.372924 Ge\n0.500000 0.000000 0.122464 Ge\n0.000000 0.500000 0.627076 Ge\n",
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"formula_full": "Nd2 Mn3 Fe1 Ge4",
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},
{
"id": "jvasp-103655",
"created_at": "2022-09-04T14:36:38.593495Z",
"updated_at": "2022-09-04T14:36:38.593513Z",
"structure_string": "Fe1 Sb1 Rh2\n1.0\n3.648900 -0.000499 -2.912628\n-0.845546 3.549581 -2.912628\n0.000394 0.000499 4.668819\nFe Sb Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Fe\n0.499999 0.500000 -0.000001 Sb\n0.749999 0.250000 0.499999 Rh\n0.249999 0.750000 0.499999 Rh\n",
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},
{
"id": "jvasp-117134",
"created_at": "2022-09-04T14:38:50.838304Z",
"updated_at": "2022-09-04T14:38:50.838330Z",
"structure_string": "La6 Mn2 O14\n1.0\n5.311074 0.000000 0.000000\n-0.000000 5.328689 1.464310\n-0.000000 0.047274 10.546288\nLa Mn O\n6 2 14\ndirect\n0.239139 0.403569 0.140203 La\n0.245434 0.063541 0.855088 La\n0.234509 0.241622 0.500280 La\n0.739139 0.596431 0.859797 La\n0.745434 0.936459 0.144912 La\n0.734509 0.758378 0.499720 La\n0.236997 0.648713 0.676073 Mn\n0.736996 0.351287 0.323927 Mn\n0.735530 0.308497 0.495145 O\n0.484953 0.418705 0.709134 O\n0.499837 0.103907 0.326536 O\n0.477283 0.900589 0.668195 O\n0.497267 0.589544 0.291831 O\n0.219654 0.024558 0.075865 O\n-0.000163 0.896092 0.673464 O\n0.235530 0.691503 0.504855 O\n0.977283 0.099410 0.331805 O\n0.739361 0.406401 0.099494 O\n0.997267 0.410456 0.708169 O\n0.984952 0.581294 0.290866 O\n0.239362 0.593598 0.900507 O\n0.719653 0.975441 0.924135 O\n",
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],
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"volume": 298.10349368404286,
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}
]
}