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{
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{
"id": "jvasp-9157",
"created_at": "2022-09-04T14:37:36.314708Z",
"updated_at": "2022-09-04T14:37:36.314735Z",
"structure_string": "Mn2 P8\n1.0\n-5.144923 -0.003441 0.000480\n-0.388656 -5.853494 0.004766\n2.570176 1.928472 4.940359\nMn P\n2 8\ndirect\n0.001310 0.724092 0.215971 Mn\n0.998690 0.275908 0.784030 Mn\n0.443809 0.197270 0.044004 P\n0.556191 0.802730 0.955997 P\n0.448885 0.695298 0.510753 P\n0.551115 0.304702 0.489249 P\n0.126826 0.668327 0.882265 P\n0.873174 0.331672 0.117736 P\n0.879664 0.848318 0.578598 P\n0.120336 0.151682 0.421403 P\n",
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{
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"structure_string": "Mn8 O13 F3\n1.0\n5.428953 0.011840 0.002139\n-0.023201 6.505045 0.006205\n-0.097521 -0.666368 6.510738\nMn O F\n8 13 3\ndirect\n0.646885 0.374415 0.115271 Mn\n0.318241 0.127798 0.378081 Mn\n0.851810 0.874334 0.123058 Mn\n0.870855 0.381513 0.640832 Mn\n0.143866 0.138860 0.872777 Mn\n0.144225 0.625498 0.374893 Mn\n0.377366 0.611963 0.868947 Mn\n0.645241 0.876115 0.640000 Mn\n0.621380 0.823377 0.904371 O\n0.386074 0.670579 0.593423 O\n0.626265 0.418422 0.838859 O\n0.109478 0.905884 0.321912 O\n0.882771 0.654333 0.577080 O\n0.125515 0.412309 0.829499 O\n0.377591 0.081497 0.656702 O\n0.882144 0.091037 0.670741 O\n0.104187 0.344558 0.426081 O\n0.388964 0.576560 0.154876 O\n0.379508 0.172215 0.095498 O\n0.880079 0.157086 0.072211 O\n0.881798 0.593049 0.171878 O\n0.603573 0.924606 0.350475 F\n0.617621 0.327039 0.413989 F\n0.134563 0.836964 0.908545 F\n",
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"formula_full": "Mn8 O13 F3",
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"formula_anonymous": "A3B8C13",
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{
"id": "jvasp-42678",
"created_at": "2022-09-04T14:36:31.020423Z",
"updated_at": "2022-09-04T14:36:31.020446Z",
"structure_string": "Mn8 O13 F3\n1.0\n6.606774 -0.015166 -0.017523\n-0.681801 6.553525 -0.025891\n-2.838161 -3.131239 5.474357\nMn O F\n8 13 3\ndirect\n0.549180 0.302517 0.851578 Mn\n0.937635 0.200029 0.146621 Mn\n0.448659 0.679224 0.643632 Mn\n0.051311 0.800313 0.351529 Mn\n0.950903 0.195056 0.647985 Mn\n0.567886 0.306697 0.362332 Mn\n0.037156 0.785168 0.834408 Mn\n0.428609 0.701203 0.143915 Mn\n0.022334 0.100841 0.385699 O\n0.520606 0.598795 0.384954 O\n0.148205 0.736781 0.115159 O\n0.286282 0.370365 0.887948 O\n0.344919 0.768225 0.881488 O\n0.616719 0.037577 0.386384 O\n0.786986 0.864077 0.883328 O\n0.882900 0.459215 0.613315 O\n0.652733 0.235927 0.118317 O\n0.849485 0.272775 0.887704 O\n0.480384 0.396347 0.612576 O\n0.988858 0.902771 0.618106 O\n0.120016 0.535934 0.384655 O\n0.398167 0.959510 0.619056 F\n0.709122 0.649890 0.120075 F\n0.220950 0.140754 0.119251 F\n",
"nsites": 24,
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"density": 4.955459321540931,
"density_atomic": 0.10166468888752739,
"volume": 236.07016617688595,
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"formula_full": "Mn8 O13 F3",
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{
"id": "jvasp-68021",
"created_at": "2022-09-04T14:36:09.590329Z",
"updated_at": "2022-09-04T14:36:09.590359Z",
"structure_string": "Be1 Ga1 Mo2\n1.0\n-1.884227 1.884227 3.936018\n1.884227 -1.884227 3.936018\n1.884227 1.884227 -3.936018\nBe Ga Mo\n1 1 2\ndirect\n0.500000 0.500000 0.000000 Be\n0.750001 0.250000 0.500001 Ga\n0.000000 0.000000 0.000000 Mo\n0.250000 0.750001 0.500001 Mo\n",
"nsites": 4,
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"elements": [
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"formula_full": "Be1 Ga1 Mo2",
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{
"id": "jvasp-72530",
"created_at": "2022-09-04T14:36:19.823569Z",
"updated_at": "2022-09-04T14:36:19.823596Z",
"structure_string": "Zr1 Be2 Nb1\n1.0\n-2.046416 2.046416 3.508847\n2.046416 -2.046416 3.508847\n2.046416 2.046416 -3.508847\nZr Be Nb\n1 2 1\ndirect\n0.750001 0.250000 0.500001 Zr\n0.000000 0.000000 0.000000 Be\n0.500000 0.500000 0.000000 Be\n0.250000 0.750001 0.500001 Nb\n",
"nsites": 4,
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"density": 5.711113175858143,
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"volume": 58.777656749917625,
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"formula_full": "Zr1 Be2 Nb1",
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"spacegroup": 139
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{
"id": "jvasp-74323",
"created_at": "2022-09-04T14:35:58.862347Z",
"updated_at": "2022-09-04T14:35:58.862363Z",
"structure_string": "Zr1 Be2 Nb1\n1.0\n2.879673 0.000000 -0.000000\n0.000000 2.879673 0.000000\n0.000000 0.000000 7.062996\nZr Be Nb\n1 2 1\ndirect\n0.499999 0.499999 0.500000 Zr\n0.000000 0.000000 0.761981 Be\n0.000000 0.000000 0.238020 Be\n0.499999 0.499999 0.000000 Nb\n",
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"density": 5.731360493340301,
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"volume": 58.57001148341317,
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"formula_full": "Zr1 Be2 Nb1",
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"formula_anonymous": "ABC2",
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"spacegroup": 123
},
{
"id": "jvasp-20609",
"created_at": "2022-09-04T14:38:08.475859Z",
"updated_at": "2022-09-04T14:38:08.475887Z",
"structure_string": "Ti1 Re1\n1.0\n3.117650 0.000000 -0.000000\n0.000000 3.117650 -0.000000\n0.000000 0.000000 3.117650\nTi Re\n1 1\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Re\n",
"nsites": 2,
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"elements": [
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"density": 12.826855443806958,
"density_atomic": 0.06600060580625959,
"volume": 30.302752157622123,
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"formula_full": "Ti1 Re1",
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},
{
"id": "jvasp-37191",
"created_at": "2022-09-04T14:35:47.499392Z",
"updated_at": "2022-09-04T14:35:47.499419Z",
"structure_string": "Mn2 Sn1 Ru1\n1.0\n3.085394 3.085394 -0.000000\n3.085394 0.000000 -3.085394\n-0.000000 3.085394 -3.085394\nMn Sn Ru\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.749999 0.749999 0.749999 Mn\n0.250000 0.250000 0.250000 Sn\n0.499999 0.499999 0.499999 Ru\n",
"nsites": 4,
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"density": 9.318549426790568,
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"volume": 58.743779843440684,
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"formula_full": "Mn2 Sn1 Ru1",
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"spacegroup": 216
},
{
"id": "jvasp-42946",
"created_at": "2022-09-04T14:38:13.535934Z",
"updated_at": "2022-09-04T14:38:13.535960Z",
"structure_string": "Li4 Ti3 V3 Cr2 O16\n1.0\n5.830139 -0.000792 0.000540\n-2.914414 5.053909 0.002804\n-0.000963 -0.016588 9.521066\nLi Ti V Cr O\n4 3 3 2 16\ndirect\n0.669004 0.338023 0.893798 Li\n0.996468 0.992963 0.993911 Li\n-0.001945 -0.003875 0.498044 Li\n0.335061 0.670157 0.394016 Li\n0.340722 0.175861 0.215787 Ti\n0.835037 0.175783 0.215799 Ti\n0.166446 0.332904 0.717526 Ti\n0.650719 0.829839 0.709809 V\n0.179101 0.829837 0.709810 V\n0.830960 0.661887 0.208741 V\n0.669518 0.339053 0.487480 Cr\n0.334491 0.669004 0.984106 Cr\n0.164793 0.329619 0.100445 O\n0.163555 0.832284 0.103053 O\n0.328485 0.656985 0.596596 O\n0.479082 0.519627 0.840998 O\n0.040527 0.519630 0.841000 O\n0.835915 0.671847 0.604198 O\n0.962743 0.483419 0.340873 O\n0.521343 0.042718 0.340681 O\n0.832177 0.165901 0.601341 O\n-0.003481 -0.006938 0.809809 O\n0.001992 0.003993 0.313685 O\n0.661820 0.323647 0.099380 O\n0.482112 0.964242 0.841684 O\n0.333707 0.165900 0.601341 O\n0.520662 0.483431 0.340874 O\n0.668709 0.832264 0.103055 O\n",
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"elements": [
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"density_atomic": 0.09981589086952763,
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"formula_full": "Li4 Ti3 V3 Cr2 O16",
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{
"id": "jvasp-67624",
"created_at": "2022-09-04T14:35:59.031876Z",
"updated_at": "2022-09-04T14:35:59.031901Z",
"structure_string": "Be1 In1 Os2\n1.0\n2.999905 0.000000 -0.000000\n-0.000000 2.999905 -0.000000\n-0.000000 -0.000000 6.474582\nBe In Os\n1 1 2\ndirect\n0.000000 0.000000 0.438433 Be\n0.500001 0.500001 0.737084 In\n0.000000 0.000000 0.027734 Os\n0.500001 0.500001 0.296749 Os\n",
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},
{
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"created_at": "2022-09-04T14:36:49.316138Z",
"updated_at": "2022-09-04T14:36:49.316163Z",
"structure_string": "Sm1 Rh3 C1\n1.0\n4.204436 0.000000 0.000000\n0.000000 4.204436 0.000000\n-0.000000 0.000000 4.204436\nSm Rh C\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Sm\n0.000000 0.500000 0.500000 Rh\n0.500000 0.500000 0.000000 Rh\n0.500000 0.000000 0.500000 Rh\n0.500000 0.500000 0.500000 C\n",
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},
{
"id": "jvasp-44694",
"created_at": "2022-09-04T14:38:03.118347Z",
"updated_at": "2022-09-04T14:38:03.118365Z",
"structure_string": "Mg1 Fe10 O16\n1.0\n0.000000 4.044082 4.044082\n4.044082 0.000000 4.044082\n8.094157 8.094157 -0.005993\nMg Fe O\n1 10 16\ndirect\n0.123131 0.123131 0.065303 Mg\n0.875513 0.875513 0.936729 Fe\n0.502851 0.008500 0.742899 Fe\n0.008500 0.502851 0.742899 Fe\n0.879485 0.879485 0.430771 Fe\n0.502851 0.502851 0.742899 Fe\n0.117941 0.117941 0.573089 Fe\n0.995753 0.494923 0.257199 Fe\n0.494923 0.494923 0.257199 Fe\n0.500258 0.500258 -0.000386 Fe\n0.494923 0.995753 0.257199 Fe\n0.242489 0.242489 0.640827 O\n0.738643 0.285420 0.868647 O\n0.741251 0.741251 0.638124 O\n0.242489 0.733366 0.640827 O\n0.263744 0.263744 0.854383 O\n0.733366 0.242489 0.640827 O\n0.758030 0.758030 0.354278 O\n0.252951 0.252951 0.370575 O\n0.738542 0.738542 0.142187 O\n0.758030 0.275382 0.354278 O\n0.264893 0.705094 0.132559 O\n0.738643 0.738643 0.868647 O\n0.705094 0.264893 0.132559 O\n0.264893 0.264893 0.132559 O\n0.275382 0.758030 0.354278 O\n0.285420 0.738643 0.868647 O\n",
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"formula_full": "Mg1 Fe10 O16",
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}
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}