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{
"id": "jvasp-25581",
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"structure_string": "Sr3 P6 N8 O6\n1.0\n3.666821 -6.351121 0.000000\n3.666821 6.351121 -0.000000\n-0.000000 -0.000000 6.056683\nSr P N O\n3 6 8 6\ndirect\n0.666667 0.333333 0.383360 Sr\n0.000000 0.000000 0.500000 Sr\n0.333333 0.666667 0.616640 Sr\n0.824399 0.602180 0.888929 P\n0.602180 0.777780 0.111070 P\n0.397820 0.222220 0.888929 P\n0.175600 0.397820 0.111070 P\n0.777780 0.175600 0.888929 P\n0.222220 0.824399 0.111070 P\n0.027756 0.330311 0.893966 N\n0.666667 0.333333 0.918733 N\n0.333333 0.666667 0.081266 N\n0.302555 0.972244 0.893966 N\n0.697445 0.027756 0.106033 N\n0.669689 0.697445 0.893966 N\n0.330311 0.302555 0.106033 N\n0.972244 0.669689 0.106033 N\n0.927453 0.636423 0.660149 O\n0.072546 0.363577 0.339851 O\n0.363577 0.291031 0.660149 O\n0.291030 0.927453 0.339851 O\n0.708969 0.072546 0.660149 O\n0.636423 0.708969 0.339851 O\n",
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{
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"formula_full": "Sr10 P6 O24 F2",
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{
"id": "jvasp-22908",
"created_at": "2022-09-04T14:38:05.601756Z",
"updated_at": "2022-09-04T14:38:05.601795Z",
"structure_string": "Sr10 P6 S1 O24\n1.0\n4.928442 -8.536311 -0.000000\n4.928442 8.536311 0.000000\n-0.000000 0.000000 7.234360\nSr P S O\n10 6 1 24\ndirect\n0.243536 0.985941 0.742321 Sr\n0.014059 0.257596 0.742321 Sr\n0.742404 0.756464 0.742321 Sr\n0.985941 0.742404 0.257679 Sr\n0.756464 0.014059 0.257679 Sr\n0.257596 0.243536 0.257679 Sr\n0.333333 0.666667 0.481017 Sr\n0.666667 0.333333 0.518983 Sr\n0.333333 0.666667 0.978880 Sr\n0.666667 0.333333 0.021120 Sr\n0.601314 0.630342 0.247257 P\n0.029028 0.398685 0.247257 P\n0.630342 0.029028 0.752743 P\n0.970971 0.601314 0.752743 P\n0.398685 0.369657 0.752743 P\n0.369657 0.970972 0.247257 P\n0.000000 0.000000 0.500000 S\n0.577702 0.465198 0.794611 O\n0.520119 0.848947 0.738755 O\n0.689542 0.754849 0.094363 O\n0.151052 0.671172 0.738755 O\n0.479880 0.151052 0.261245 O\n0.671172 0.520119 0.261245 O\n0.848947 0.328828 0.261245 O\n0.422297 0.534801 0.205389 O\n0.465198 0.887496 0.205389 O\n0.887496 0.422297 0.794611 O\n0.534801 0.112504 0.794611 O\n0.900308 0.618584 0.568695 O\n0.934693 0.689542 0.905637 O\n0.310458 0.245151 0.905637 O\n0.754849 0.065307 0.905637 O\n0.099692 0.381416 0.431305 O\n0.618584 0.718276 0.431305 O\n0.281724 0.900308 0.431305 O\n0.112504 0.577702 0.205389 O\n0.381416 0.281724 0.568695 O\n0.718276 0.099692 0.568695 O\n0.328828 0.479880 0.738755 O\n0.065307 0.310458 0.094363 O\n0.245151 0.934693 0.094363 O\n",
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{
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"created_at": "2022-09-04T14:38:42.099541Z",
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"structure_string": "Sr2 Pr2 Al6 O14\n1.0\n7.921025 0.015328 0.000000\n0.008192 7.921036 0.000000\n0.000000 0.000000 5.231828\nSr Pr Al O\n2 2 6 14\ndirect\n0.160711 0.839288 0.490949 Sr\n0.839288 0.160713 0.490949 Sr\n0.662316 0.662316 0.509700 Pr\n0.337685 0.337685 0.509700 Pr\n0.357564 0.642436 0.039065 Al\n0.855635 0.855636 0.961379 Al\n0.642436 0.357564 0.039065 Al\n0.144365 0.144365 0.961379 Al\n0.500000 0.000000 0.999180 Al\n-0.000000 0.500000 0.999180 Al\n0.833907 0.418622 0.189408 O\n0.338808 0.091478 0.805085 O\n0.091478 0.338808 0.805085 O\n0.581379 0.166094 0.189408 O\n0.908522 0.661192 0.805085 O\n0.418622 0.833907 0.189408 O\n0.849218 0.849219 0.294031 O\n0.000000 0.000000 0.836617 O\n0.150782 0.150782 0.294031 O\n0.631941 0.368059 0.704544 O\n0.661192 0.908523 0.805085 O\n0.368059 0.631942 0.704544 O\n0.500000 0.500000 0.187720 O\n0.166094 0.581379 0.189408 O\n",
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{
"id": "jvasp-97928",
"created_at": "2022-09-04T14:35:51.443436Z",
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"structure_string": "Sr12 Pr8 B16 O48\n1.0\n7.325294 0.000000 0.000000\n0.000000 8.852617 0.000000\n0.000000 0.000000 16.712575\nSr Pr B O\n12 8 16 48\ndirect\n0.695510 0.648779 0.675389 Sr\n0.680419 0.651649 0.427481 Sr\n0.180419 0.848351 0.427481 Sr\n0.819580 0.151649 0.927481 Sr\n0.038400 0.327491 0.721831 Sr\n0.961600 0.672509 0.221831 Sr\n0.461600 0.827491 0.221831 Sr\n0.195510 0.851221 0.675389 Sr\n0.804490 0.148779 0.175390 Sr\n0.319580 0.348351 0.927481 Sr\n0.304490 0.351221 0.175390 Sr\n0.538400 0.172509 0.721831 Sr\n0.819118 0.035142 0.554723 Pr\n0.968264 0.671483 0.883862 Pr\n0.468265 0.828517 0.883862 Pr\n0.531735 0.171483 0.383862 Pr\n0.319118 0.464858 0.554723 Pr\n0.680881 0.535142 0.054723 Pr\n0.031735 0.328517 0.383862 Pr\n0.180882 0.964858 0.054723 Pr\n0.159631 0.061276 0.261257 B\n0.840369 0.938725 0.761257 B\n0.340369 0.561276 0.761257 B\n0.659630 0.438725 0.261257 B\n0.171614 0.049279 0.845396 B\n0.828386 0.950721 0.345396 B\n0.671613 0.450721 0.845396 B\n0.227143 0.141870 0.552387 B\n0.328386 0.549279 0.345396 B\n0.272857 0.641870 0.052387 B\n0.727142 0.358130 0.552387 B\n0.513558 0.129603 0.049324 B\n0.486442 0.870397 0.549323 B\n0.986442 0.629604 0.549323 B\n0.013558 0.370397 0.049324 B\n0.772857 0.858130 0.052387 B\n0.209857 0.529125 0.819133 O\n0.419777 0.704405 0.760110 O\n0.580222 0.295595 0.260110 O\n0.709857 0.970875 0.819133 O\n0.290142 0.029125 0.319134 O\n0.790142 0.470875 0.319134 O\n0.858112 0.995594 0.052236 O\n0.271825 0.216840 0.621606 O\n0.641887 0.495594 0.552236 O\n0.358113 0.504407 0.052236 O\n0.741950 0.781914 0.980536 O\n0.241951 0.718086 0.980536 O\n0.808570 0.490844 0.792495 O\n0.919777 0.795595 0.760110 O\n0.141887 0.004406 0.552236 O\n0.614302 0.261651 0.046244 O\n0.080222 0.204405 0.260110 O\n0.611036 0.540925 0.202746 O\n0.728175 0.783160 0.121606 O\n0.228175 0.716840 0.121606 O\n0.771824 0.283160 0.621606 O\n0.459282 0.055945 0.978678 O\n0.540717 0.944056 0.478679 O\n0.040717 0.555945 0.478679 O\n0.959282 0.444056 0.978678 O\n0.451899 0.072371 0.121920 O\n0.548100 0.927629 0.621920 O\n0.048101 0.572371 0.621920 O\n0.951899 0.427629 0.121920 O\n0.114302 0.238349 0.046244 O\n0.885697 0.761652 0.546244 O\n0.388964 0.459076 0.702746 O\n0.385697 0.738349 0.546244 O\n0.113576 0.939839 0.900618 O\n0.613576 0.560162 0.900618 O\n0.386423 0.439839 0.400618 O\n0.102020 0.193218 0.848025 O\n0.258049 0.218086 0.480536 O\n0.397980 0.693219 0.348025 O\n0.602020 0.306782 0.848025 O\n0.691430 0.990844 0.292495 O\n0.308570 0.009156 0.792495 O\n0.758049 0.281914 0.480536 O\n0.191430 0.509156 0.292495 O\n0.888964 0.040925 0.702746 O\n0.111036 0.959076 0.202746 O\n0.886423 0.060162 0.400618 O\n0.897979 0.806782 0.348025 O\n",
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"formula_full": "Sr12 Pr8 B16 O48",
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{
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"created_at": "2022-09-04T14:38:49.354834Z",
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"structure_string": "Sr4 Pr2 Fe6 O18\n1.0\n5.414683 -0.001073 0.034149\n2.712013 4.686553 0.034149\n-0.042284 -0.024379 13.272983\nSr Pr Fe O\n4 2 6 18\ndirect\n0.833082 0.833083 0.082001 Sr\n0.166273 0.166273 0.418163 Sr\n0.166918 0.166917 0.917999 Sr\n0.833727 0.833727 0.581837 Sr\n0.502095 0.502095 0.750060 Pr\n0.497905 0.497905 0.249940 Pr\n0.165937 0.165937 0.665874 Fe\n0.834063 0.834063 0.334126 Fe\n0.499999 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.167346 0.167346 0.165898 Fe\n0.832654 0.832654 0.834102 Fe\n0.670922 0.179967 0.909159 O\n0.327917 0.327917 0.077712 O\n0.343856 0.343856 0.595071 O\n0.009016 0.009015 0.257788 O\n0.672083 0.672083 0.922288 O\n0.342901 0.836136 0.582082 O\n0.012532 0.509124 0.246058 O\n0.490876 0.987468 0.753941 O\n0.987468 0.490876 0.753941 O\n0.820032 0.329078 0.090840 O\n0.836136 0.342901 0.582082 O\n0.509124 0.012532 0.246058 O\n0.179968 0.670921 0.909159 O\n0.656144 0.656144 0.404929 O\n0.657099 0.163864 0.417917 O\n0.329078 0.820033 0.090840 O\n0.163864 0.657099 0.417917 O\n0.990984 0.990985 0.742212 O\n",
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"formula_full": "Sr4 Pr2 Fe6 O18",
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},
{
"id": "jvasp-117003",
"created_at": "2022-09-04T14:38:47.741490Z",
"updated_at": "2022-09-04T14:38:47.741513Z",
"structure_string": "Sr1 Pr3 Fe4 O12\n1.0\n7.659663 -0.000000 0.000000\n0.000000 5.474863 0.004945\n-0.000000 -0.011676 5.412356\nSr Pr Fe O\n1 3 4 12\ndirect\n0.500000 0.496058 0.510387 Sr\n0.500000 0.004698 0.015033 Pr\n-0.000000 0.505266 0.485008 Pr\n-0.000000 0.000774 0.985904 Pr\n0.251888 0.498919 -0.000562 Fe\n0.747818 0.000727 0.500409 Fe\n0.748111 0.498919 -0.000562 Fe\n0.252181 0.000727 0.500409 Fe\n0.500000 0.954126 0.492626 O\n0.500000 0.559810 0.001894 O\n0.272163 0.257203 0.257744 O\n0.723176 0.229064 0.770352 O\n0.783937 0.737536 0.737132 O\n0.727837 0.257203 0.257744 O\n0.216063 0.737536 0.737132 O\n0.785208 0.763571 0.236057 O\n-0.000000 0.443922 -0.000697 O\n0.276824 0.229064 0.770352 O\n0.214791 0.763571 0.236057 O\n-0.000000 0.061292 0.507592 O\n",
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"formula_full": "Sr1 Pr3 Fe4 O12",
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},
{
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"created_at": "2022-09-04T14:38:26.419623Z",
"updated_at": "2022-09-04T14:38:26.419655Z",
"structure_string": "Sr3 Pr1 Mn4 O12\n1.0\n6.268074 -0.000000 -2.216099\n-3.134037 5.428311 -2.216099\n-0.000000 -0.000000 6.648296\nSr Pr Mn O\n3 1 4 12\ndirect\n0.499999 0.500000 -0.000000 Sr\n-0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Pr\n0.000000 0.000000 0.500000 Mn\n0.499999 0.500000 0.500000 Mn\n0.500000 0.000000 -0.000000 Mn\n-0.000000 0.500000 -0.000000 Mn\n0.245752 0.245752 0.491504 O\n0.754247 0.754247 0.508496 O\n0.754247 0.000000 0.245752 O\n0.245752 0.491504 0.245752 O\n0.245752 0.000000 0.754248 O\n-0.000000 0.754247 0.245752 O\n0.508495 0.754247 0.754247 O\n-0.000000 0.245752 0.754248 O\n0.245752 0.754247 -0.000000 O\n0.491504 0.245752 0.245752 O\n0.754247 0.508496 0.754247 O\n0.754247 0.245752 -0.000000 O\n",
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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",
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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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{
"id": "jvasp-120499",
"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,
"nelements": 4,
"elements": [
"Sr",
"Pr",
"Mn",
"O"
],
"chemical_system": "Mn-O-Pr-Sr",
"density": 5.920919093272543,
"density_atomic": 0.08860379519389512,
"volume": 282.1549567407528,
"volume_molar": 6.796707462498098,
"formula_full": "Sr4 Pr1 Mn5 O15",
"formula_reduced": "Sr4PrMn5O15",
"formula_anonymous": "AB4C5D15",
"energy_above_hull": 2.7983889518758622,
"spacegroup": 12
},
{
"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,
"nelements": 4,
"elements": [
"Sr",
"Pr",
"Nb",
"O"
],
"chemical_system": "Nb-O-Pr-Sr",
"density": 5.228253905660893,
"density_atomic": 0.06234086556423742,
"volume": 160.40842406488207,
"volume_molar": 9.660021088084912,
"formula_full": "Sr2 Pr1 Nb1 O6",
"formula_reduced": "Sr2PrNbO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.149293287,
"spacegroup": 225
},
{
"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",
"nsites": 7,
"nelements": 4,
"elements": [
"Sr",
"Pr",
"Sc",
"O"
],
"chemical_system": "O-Pr-Sc-Sr",
"density": 5.504609499320834,
"density_atomic": 0.06875842531216386,
"volume": 101.80570552946695,
"volume_molar": 8.758404126708005,
"formula_full": "Sr1 Pr1 Sc1 O4",
"formula_reduced": "SrPrScO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.6807150585714288,
"spacegroup": 107
}
]
}