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{
"id": "jvasp-23306",
"created_at": "2022-09-04T14:37:50.019922Z",
"updated_at": "2022-09-04T14:37:50.019940Z",
"structure_string": "Sr6 Sc2 Ni2 O12\n1.0\n6.651092 -0.001916 -0.372556\n-0.393901 6.639418 -0.372556\n-0.001806 -0.001916 6.661518\nSr Sc Ni O\n6 2 2 12\ndirect\n0.878369 0.249999 0.621629 Sr\n0.621629 0.878370 0.250000 Sr\n0.249998 0.621629 0.878371 Sr\n0.750000 0.378371 0.121629 Sr\n0.378369 0.121628 0.750000 Sr\n0.121630 0.750000 0.378371 Sr\n0.250001 0.250000 0.250000 Sc\n0.749999 0.750000 0.749999 Sc\n0.000000 0.000000 0.000000 Ni\n0.500000 0.499999 0.500000 Ni\n0.093681 0.288082 0.965867 O\n0.788083 0.593681 0.465867 O\n0.534132 0.211917 0.406316 O\n0.406317 0.534132 0.211917 O\n0.211917 0.406317 0.534133 O\n0.711917 0.034131 0.906317 O\n0.906317 0.711916 0.034131 O\n0.034132 0.906318 0.711917 O\n0.465866 0.788083 0.593682 O\n0.593682 0.465866 0.788083 O\n0.965867 0.093682 0.288083 O\n0.288083 0.965867 0.093681 O\n",
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{
"id": "jvasp-21588",
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"updated_at": "2022-09-04T14:37:06.064463Z",
"structure_string": "Sr4 Sc2 Ir2 O12\n1.0\n0.000000 5.695163 0.005457\n5.669969 0.000000 0.000000\n0.000000 -5.675597 -8.033133\nSr Sc Ir O\n4 2 2 12\ndirect\n0.746585 0.481531 0.249577 Sr\n0.253413 0.518469 0.750422 Sr\n0.253414 0.981532 0.250423 Sr\n0.746584 0.018469 0.749577 Sr\n0.000000 0.500000 0.000000 Sc\n-0.000000 0.000000 0.500000 Sc\n0.500000 0.000000 -0.000000 Ir\n0.499999 0.500000 0.500000 Ir\n0.740743 0.719478 0.472603 O\n0.259256 0.219478 0.027397 O\n0.308783 0.730881 0.027417 O\n0.691216 0.230880 0.472582 O\n0.691215 0.269120 0.972582 O\n0.796562 0.005499 0.243829 O\n0.203436 0.994502 0.756170 O\n0.796562 0.494502 0.743829 O\n0.740742 0.780522 0.972603 O\n0.203436 0.505499 0.256170 O\n0.308782 0.769120 0.527417 O\n0.259255 0.280522 0.527397 O\n",
"nsites": 20,
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"volume": 259.22548339322634,
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"formula_full": "Sr4 Sc2 Ir2 O12",
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{
"id": "jvasp-108712",
"created_at": "2022-09-04T14:38:28.380921Z",
"updated_at": "2022-09-04T14:38:28.380949Z",
"structure_string": "Sr2 Sc1 Bi1 O6\n1.0\n5.092049 -0.000000 2.939896\n1.697350 4.800830 2.939896\n-0.000000 -0.000000 5.879791\nSr Sc Bi O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750001 Sr\n0.500000 0.500000 0.500001 Sc\n0.000000 0.000000 0.000000 Bi\n0.748042 0.251958 0.251959 O\n0.251958 0.748042 0.748042 O\n0.251958 0.748042 0.251959 O\n0.748042 0.251958 0.748042 O\n0.251958 0.251958 0.748042 O\n0.748042 0.748042 0.251959 O\n",
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"density_atomic": 0.069571154298357,
"volume": 143.73773298506507,
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"formula_full": "Sr2 Sc1 Bi1 O6",
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{
"id": "jvasp-22930",
"created_at": "2022-09-04T14:37:35.272625Z",
"updated_at": "2022-09-04T14:37:35.272651Z",
"structure_string": "Sr6 Sc2 B6 O18\n1.0\n7.403650 0.010260 -1.982235\n-2.585256 6.937622 -1.982236\n0.007115 0.010261 7.664414\nSr Sc B O\n6 2 6 18\ndirect\n0.349052 0.739268 0.837995 Sr\n0.739268 0.837995 0.349052 Sr\n0.650948 0.260732 0.162005 Sr\n0.162004 0.650948 0.260731 Sr\n0.260732 0.162004 0.650948 Sr\n0.837996 0.349052 0.739268 Sr\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Sc\n0.039860 0.290508 0.369491 B\n0.290508 0.369491 0.039860 B\n0.369492 0.039860 0.290508 B\n0.709492 0.630508 0.960139 B\n0.630508 0.960139 0.709491 B\n0.960140 0.709491 0.630508 B\n0.920184 0.191774 0.444176 O\n0.261208 0.172789 0.984695 O\n0.984695 0.261207 0.172789 O\n0.738792 0.827211 0.015304 O\n0.827211 0.015304 0.738793 O\n0.191775 0.444175 0.920184 O\n0.015304 0.738792 0.827210 O\n0.785053 0.566927 0.508154 O\n0.566928 0.508154 0.785053 O\n0.491846 0.214946 0.433072 O\n0.172789 0.984695 0.261207 O\n0.433072 0.491846 0.214946 O\n0.079816 0.808226 0.555824 O\n0.808226 0.555824 0.079816 O\n0.555825 0.079816 0.808226 O\n0.444175 0.920184 0.191774 O\n0.508154 0.785053 0.566927 O\n0.214946 0.433072 0.491845 O\n",
"nsites": 32,
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"elements": [
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"density": 4.07991954427723,
"density_atomic": 0.08118179943682004,
"volume": 394.17702270696884,
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"formula_full": "Sr6 Sc2 B6 O18",
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"formula_anonymous": "AB3C3D9",
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{
"id": "jvasp-98530",
"created_at": "2022-09-04T14:35:45.025281Z",
"updated_at": "2022-09-04T14:35:45.025307Z",
"structure_string": "Sr2 Sc2 B4 O11\n1.0\n5.114013 0.007506 0.055097\n1.594798 5.973182 1.327391\n-0.011479 0.034242 7.290310\nSr Sc B O\n2 2 4 11\ndirect\n0.774906 0.805763 0.836242 Sr\n0.225093 0.194236 0.163758 Sr\n0.813594 0.718208 0.352222 Sc\n0.186406 0.281792 0.647779 Sc\n0.277944 0.779573 0.608064 B\n0.647968 0.343096 0.898870 B\n0.352032 0.656904 0.101130 B\n0.722056 0.220427 0.391936 B\n0.910690 0.341899 0.867206 O\n0.175485 0.946857 0.706095 O\n0.889806 0.355758 0.420497 O\n0.489705 0.796203 0.151186 O\n0.089310 0.658100 0.132794 O\n0.538393 0.743540 0.555553 O\n0.461607 0.256460 0.444447 O\n0.824515 0.053143 0.293906 O\n0.110193 0.644242 0.579504 O\n0.500000 0.500000 0.000000 O\n0.510294 0.203797 0.848814 O\n",
"nsites": 19,
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"elements": [
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"chemical_system": "B-O-Sc-Sr",
"density": 3.6169367201544698,
"density_atomic": 0.08543797396076973,
"volume": 222.38355053602007,
"volume_molar": 7.048552863349927,
"formula_full": "Sr2 Sc2 B4 O11",
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"formula_anonymous": "A2B2C4D11",
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{
"id": "jvasp-12018",
"created_at": "2022-09-04T14:37:11.388883Z",
"updated_at": "2022-09-04T14:37:11.388904Z",
"structure_string": "Sr2 Sb2 Se4 F2\n1.0\n4.121697 0.000000 -0.000000\n-0.000000 4.121697 -0.000000\n-0.000000 0.000000 14.413476\nSr Sb Se F\n2 2 4 2\ndirect\n0.250000 0.250000 0.599433 Sr\n0.750001 0.750001 0.400567 Sr\n0.250000 0.250000 0.131813 Sb\n0.750001 0.750001 0.868188 Sb\n0.750001 0.750001 0.690537 Se\n0.750001 0.750001 0.108126 Se\n0.250000 0.250000 0.891875 Se\n0.250000 0.250000 0.309463 Se\n0.750001 0.250000 0.500000 F\n0.250000 0.750001 0.500000 F\n",
"nsites": 10,
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"elements": [
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"F"
],
"chemical_system": "F-Sb-Se-Sr",
"density": 5.239395134899597,
"density_atomic": 0.040839380578791364,
"volume": 244.86169619313918,
"volume_molar": 14.745916012074405,
"formula_full": "Sr2 Sb2 Se4 F2",
"formula_reduced": "SrSbSe2F",
"formula_anonymous": "ABCD2",
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"spacegroup": 129
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{
"id": "jvasp-107284",
"created_at": "2022-09-04T14:36:51.436486Z",
"updated_at": "2022-09-04T14:36:51.436524Z",
"structure_string": "Sr1 Pr1 V1 O4\n1.0\n3.711047 0.003627 -5.754684\n-0.318772 3.697333 -5.754684\n-0.003324 -0.003627 6.847500\nSr Pr V O\n1 1 1 4\ndirect\n0.643519 0.643518 0.000002 Sr\n0.358728 0.358727 0.000001 Pr\n0.002538 0.002538 0.000000 V\n0.994090 0.494089 0.500002 O\n0.494090 0.994088 0.500002 O\n0.835503 0.835502 0.000002 O\n0.171539 0.171539 0.000000 O\n",
"nsites": 7,
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"elements": [
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"density": 6.07989478957776,
"density_atomic": 0.07462086961557882,
"volume": 93.80753716837668,
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"formula_full": "Sr1 Pr1 V1 O4",
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"formula_anonymous": "ABCD4",
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"spacegroup": 107
},
{
"id": "jvasp-108908",
"created_at": "2022-09-04T14:37:27.007396Z",
"updated_at": "2022-09-04T14:37:27.007417Z",
"structure_string": "Sr2 Pr1 Ta1 O6\n1.0\n5.267019 -0.000000 3.040915\n1.755673 4.965793 3.040915\n-0.000000 -0.000000 6.081830\nSr Pr Ta O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.749999 0.749999 Sr\n0.500000 0.500000 0.499999 Pr\n0.000000 0.000000 0.000000 Ta\n0.768562 0.231438 0.231438 O\n0.231438 0.768561 0.768561 O\n0.231438 0.768561 0.231438 O\n0.768562 0.231438 0.768561 O\n0.231438 0.231438 0.768561 O\n0.768561 0.768561 0.231437 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 6.191321247837352,
"density_atomic": 0.06286547864129642,
"volume": 159.06981408761573,
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"formula_full": "Sr2 Pr1 Ta1 O6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-103683",
"created_at": "2022-09-04T14:36:42.636252Z",
"updated_at": "2022-09-04T14:36:42.636279Z",
"structure_string": "Sr1 Pr1 Sc1 O4\n1.0\n3.854074 0.013215 -5.746025\n-0.345984 3.838536 -5.746025\n-0.012036 -0.013215 6.918855\nSr Pr Sc O\n1 1 1 4\ndirect\n0.645891 0.645892 0.000001 Sr\n0.360964 0.360965 0.000000 Pr\n0.005661 0.005661 0.000000 Sc\n0.490451 0.990452 0.500000 O\n0.990450 0.490452 0.499999 O\n0.831239 0.831240 0.000001 O\n0.175344 0.175344 0.000000 O\n",
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"volume": 101.80570552946695,
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"formula_full": "Sr1 Pr1 Sc1 O4",
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},
{
"id": "jvasp-101049",
"created_at": "2022-09-04T14:36:36.084714Z",
"updated_at": "2022-09-04T14:36:36.084732Z",
"structure_string": "Sr2 Pr1 Nb1 O6\n1.0\n5.281752 -0.000000 3.049421\n1.760584 4.979684 3.049421\n-0.000000 -0.000000 6.098842\nSr Pr Nb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.749999 0.749999 0.750000 Sr\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Nb\n0.767624 0.232376 0.232375 O\n0.232376 0.767623 0.767624 O\n0.232375 0.767623 0.232376 O\n0.767624 0.232375 0.767625 O\n0.232376 0.232376 0.767624 O\n0.767623 0.767623 0.232376 O\n",
"nsites": 10,
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"elements": [
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"density": 5.228253905660893,
"density_atomic": 0.06234086556423742,
"volume": 160.40842406488207,
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"formula_full": "Sr2 Pr1 Nb1 O6",
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"formula_anonymous": "ABC2D6",
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},
{
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"created_at": "2022-09-04T14:38:03.042188Z",
"updated_at": "2022-09-04T14:38:03.042217Z",
"structure_string": "Sr1 Pr1 Mn1 O4\n1.0\n3.672986 -0.029491 -5.794793\n-0.334218 3.657868 -5.794793\n0.027137 0.029491 6.860737\nSr Pr Mn O\n1 1 1 4\ndirect\n0.642604 0.642604 0.000001 Sr\n0.359777 0.359777 0.000001 Pr\n0.003127 0.003127 0.000000 Mn\n0.834899 0.834899 0.000002 O\n0.172131 0.172131 0.000000 O\n0.993732 0.493731 0.500002 O\n0.493731 0.993732 0.500002 O\n",
"nsites": 7,
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"volume": 93.3730808976606,
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"formula_full": "Sr1 Pr1 Mn1 O4",
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"formula_anonymous": "ABCD4",
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"spacegroup": 107
},
{
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"created_at": "2022-09-04T14:38:53.089472Z",
"updated_at": "2022-09-04T14:38:53.089504Z",
"structure_string": "Sr4 Pr1 Mn5 O15\n1.0\n8.287450 -0.001035 2.220759\n6.513356 5.124257 2.220759\n-0.003705 -0.001283 6.641929\nSr Pr Mn O\n4 1 5 15\ndirect\n0.100108 0.100108 0.098792 Sr\n0.700197 0.700199 0.700386 Sr\n0.299802 0.299803 0.299615 Sr\n0.899891 0.899894 0.901208 Sr\n0.499999 0.500001 0.500000 Pr\n0.500000 0.500001 -0.000000 Mn\n0.299338 0.299339 0.801804 Mn\n0.899064 0.899066 0.400596 Mn\n0.100935 0.100936 0.599404 Mn\n0.700661 0.700663 0.198196 Mn\n0.599835 0.109622 0.599103 O\n0.000000 0.500000 -0.000000 O\n0.205536 0.697240 0.205850 O\n0.598272 0.598274 0.104980 O\n-0.000000 0.000000 0.500000 O\n0.798712 0.798714 0.305928 O\n0.697239 0.205537 0.205850 O\n0.401726 0.401728 0.895020 O\n0.500000 0.000000 0.000000 O\n0.890378 0.400165 0.400898 O\n0.794462 0.302762 0.794150 O\n0.109620 0.599837 0.599103 O\n0.302759 0.794465 0.794150 O\n0.201287 0.201288 0.694072 O\n0.400163 0.890380 0.400898 O\n",
"nsites": 25,
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"elements": [
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],
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"volume": 282.1549567407528,
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"formula_full": "Sr4 Pr1 Mn5 O15",
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"formula_anonymous": "AB4C5D15",
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}
]
}