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{
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{
"id": "jvasp-11638",
"created_at": "2022-09-04T14:37:27.838355Z",
"updated_at": "2022-09-04T14:37:27.838376Z",
"structure_string": "Ca2 V4 O8\n1.0\n6.187192 -0.015007 -0.076103\n3.080600 5.365768 -0.076103\n3.027126 1.747712 4.943276\nCa V O\n2 4 8\ndirect\n0.125000 0.625000 0.625001 Ca\n0.625000 0.124999 0.625001 Ca\n0.994449 0.994449 0.005551 V\n0.255550 0.255550 0.244450 V\n0.625000 0.624999 0.125001 V\n0.625000 0.624999 0.625001 V\n0.390819 0.390818 0.338079 O\n0.395597 0.877129 0.363637 O\n0.390819 0.390818 0.880285 O\n0.877129 0.395596 0.363637 O\n0.372870 0.854402 0.886366 O\n0.854403 0.372868 0.886366 O\n0.859181 0.859180 0.369717 O\n0.859181 0.859180 0.911924 O\n",
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{
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"structure_string": "Ca2 V4 O8\n1.0\n6.187346 -0.014755 -0.076323\n3.080895 5.365776 -0.076323\n3.027096 1.747695 4.943227\nCa V O\n2 4 8\ndirect\n0.124999 0.625001 0.625001 Ca\n0.625000 0.125000 0.625001 Ca\n0.994454 0.994454 0.005547 V\n0.255546 0.255546 0.244455 V\n0.625000 0.625000 0.125001 V\n0.625000 0.625000 0.625001 V\n0.390824 0.390825 0.338059 O\n0.395566 0.877144 0.363645 O\n0.390824 0.390825 0.880294 O\n0.877144 0.395567 0.363645 O\n0.372854 0.854433 0.886358 O\n0.854433 0.372855 0.886358 O\n0.859175 0.859175 0.369708 O\n0.859175 0.859176 0.911943 O\n",
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"formula_full": "Ca2 V4 O8",
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"spacegroup": 74
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{
"id": "jvasp-110185",
"created_at": "2022-09-04T14:37:52.913369Z",
"updated_at": "2022-09-04T14:37:52.913402Z",
"structure_string": "Pr2 Cu1 Si3 Rh2\n1.0\n8.815481 0.028685 0.000000\n-7.795927 4.115463 0.000000\n0.000000 0.000000 4.125782\nPr Cu Si Rh\n2 1 3 2\ndirect\n0.895238 0.104764 -0.000000 Pr\n0.109445 0.890554 0.500000 Pr\n0.668303 0.331698 -0.000000 Cu\n0.317753 0.682247 0.500000 Si\n0.535386 0.464615 -0.000000 Si\n0.463014 0.536986 0.500000 Si\n0.254826 0.745173 -0.000000 Rh\n0.756035 0.243966 0.500000 Rh\n",
"nsites": 8,
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],
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"density_atomic": 0.05311904389700489,
"volume": 150.60512036910134,
"volume_molar": 11.337065425493392,
"formula_full": "Pr2 Cu1 Si3 Rh2",
"formula_reduced": "Pr2CuSi3Rh2",
"formula_anonymous": "AB2C2D3",
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"spacegroup": 38
},
{
"id": "jvasp-91724",
"created_at": "2022-09-04T14:35:42.462583Z",
"updated_at": "2022-09-04T14:35:42.462606Z",
"structure_string": "Ce1 Al4 Si2 Rh1\n1.0\n4.248948 0.000000 0.000000\n0.000000 4.248948 0.000000\n0.000000 0.000000 7.975889\nCe Al Si Rh\n1 4 2 1\ndirect\n0.000000 0.000000 0.500000 Ce\n0.000000 0.500000 0.830242 Al\n0.500000 0.000000 0.830242 Al\n0.000000 0.500000 0.169758 Al\n0.500000 0.000000 0.169758 Al\n0.500000 0.500000 0.643259 Si\n0.500000 0.500000 0.356741 Si\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 8,
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"elements": [
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"density_atomic": 0.05555818550643413,
"volume": 143.9931834900103,
"volume_molar": 10.839340243216876,
"formula_full": "Ce1 Al4 Si2 Rh1",
"formula_reduced": "CeAl4Si2Rh",
"formula_anonymous": "ABC2D4",
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"spacegroup": 123
},
{
"id": "jvasp-11823",
"created_at": "2022-09-04T14:38:12.839885Z",
"updated_at": "2022-09-04T14:38:12.839914Z",
"structure_string": "Sc2 V2 O8\n1.0\n5.479340 -0.000110 -1.662902\n-3.013111 4.576498 -1.662902\n0.000059 0.000110 5.726116\nSc V O\n2 2 8\ndirect\n0.875000 0.125000 0.750001 Sc\n0.125000 0.875000 0.250001 Sc\n0.625000 0.375000 0.250001 V\n0.375000 0.625000 0.750001 V\n0.803535 0.747770 0.444237 O\n0.359298 0.803535 0.555765 O\n0.747770 0.803535 0.944238 O\n0.803534 0.359298 0.055764 O\n0.640702 0.196466 0.444237 O\n0.196466 0.252231 0.555764 O\n0.196466 0.640702 0.944237 O\n0.252231 0.196466 0.055764 O\n",
"nsites": 12,
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"elements": [
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"density": 3.6982138808471148,
"density_atomic": 0.08357170475865862,
"volume": 143.5892690552865,
"volume_molar": 7.20595658230373,
"formula_full": "Sc2 V2 O8",
"formula_reduced": "ScVO4",
"formula_anonymous": "ABC4",
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"spacegroup": 141
},
{
"id": "jvasp-106229",
"created_at": "2022-09-04T14:36:58.421015Z",
"updated_at": "2022-09-04T14:36:58.421052Z",
"structure_string": "Mg1 Re1 O4\n1.0\n4.663509 0.000724 0.000000\n-0.142898 4.661319 0.000000\n0.000000 0.000000 3.089773\nMg Re O\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Re\n0.215678 0.215678 0.500000 O\n0.689808 0.310192 0.000000 O\n0.310192 0.689808 0.000000 O\n0.784322 0.784321 0.500000 O\n",
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"density_atomic": 0.08933074692863258,
"volume": 67.16612371766547,
"volume_molar": 6.741397522189266,
"formula_full": "Mg1 Re1 O4",
"formula_reduced": "MgReO4",
"formula_anonymous": "ABC4",
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"spacegroup": 65
},
{
"id": "jvasp-14412",
"created_at": "2022-09-04T14:38:35.980452Z",
"updated_at": "2022-09-04T14:38:35.980477Z",
"structure_string": "Tb4 Si6\n1.0\n4.340125 0.000000 0.000000\n0.000000 4.113340 -0.725546\n-0.000000 0.040317 12.251232\nTb Si\n4 6\ndirect\n0.250000 0.252573 0.505145 Tb\n0.750001 0.747428 0.494854 Tb\n0.250000 0.616627 0.233254 Tb\n0.750001 0.383373 0.766745 Tb\n0.250000 0.480135 0.960269 Si\n0.750001 0.519865 0.039731 Si\n0.250000 0.835380 0.670759 Si\n0.750001 0.164621 0.329241 Si\n0.750001 0.069187 0.138373 Si\n0.250000 0.930814 0.861627 Si\n",
"nsites": 10,
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"elements": [
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],
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"density": 6.102282522093602,
"density_atomic": 0.04569528264855128,
"volume": 218.84097045446418,
"volume_molar": 13.178911281317845,
"formula_full": "Tb4 Si6",
"formula_reduced": "Tb2Si3",
"formula_anonymous": "A2B3",
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"spacegroup": 63
},
{
"id": "jvasp-122014",
"created_at": "2022-09-04T14:38:53.683805Z",
"updated_at": "2022-09-04T14:38:53.683834Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n2.818290 -0.101559 0.280331\n0.134111 5.686074 0.670894\n-0.006269 -0.127525 14.326188\nLi Mn Co O\n8 2 4 14\ndirect\n0.000059 0.503637 -0.000097 Li\n0.581613 0.782375 0.836888 Li\n0.146499 0.063418 0.707133 Li\n0.425703 0.219451 0.148574 Li\n0.854526 0.927145 0.290961 Li\n0.283488 0.638816 0.432933 Li\n0.709583 0.363982 0.580490 Li\n0.145529 0.580795 0.708722 Li\n-0.001143 -0.000209 0.002422 Mn\n0.574984 0.292670 0.850352 Mn\n0.856589 0.429400 0.286823 Co\n0.427616 0.715902 0.144886 Co\n0.713387 0.849690 0.572943 Co\n0.285509 0.141962 0.428860 Co\n0.789562 0.371606 0.421217 O\n0.496350 0.766513 0.006991 O\n0.066644 0.047808 0.866436 O\n0.636840 0.311655 0.726492 O\n0.924941 0.488665 0.149741 O\n0.354068 0.199672 0.291381 O\n0.782933 0.913365 0.433518 O\n0.215073 0.628199 0.569067 O\n0.500643 0.231454 0.999314 O\n0.070585 0.510883 0.859573 O\n0.648469 0.824472 0.702946 O\n0.930827 0.950456 0.138949 O\n0.360327 0.660316 0.279795 O\n0.218789 0.085880 0.562689 O\n",
"nsites": 28,
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],
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"density": 4.512886917833775,
"density_atomic": 0.12172901473378486,
"volume": 230.0191130375496,
"volume_molar": 4.947169557865982,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
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{
"id": "jvasp-11374",
"created_at": "2022-09-04T14:37:07.519875Z",
"updated_at": "2022-09-04T14:37:07.519902Z",
"structure_string": "Na2 Sm2 Ti3 O10\n1.0\n3.791221 -0.000000 -0.506109\n-0.067563 3.790618 -0.506109\n0.010201 0.010384 14.529317\nNa Sm Ti O\n2 2 3 10\ndirect\n0.288169 0.288168 0.576338 Na\n0.711831 0.711831 0.423662 Na\n0.424886 0.424885 0.849772 Sm\n0.575115 0.575114 0.150228 Sm\n0.000000 0.000000 0.000000 Ti\n0.146236 0.146236 0.292473 Ti\n0.853765 0.853764 0.707527 Ti\n0.500000 0.000000 -0.000000 O\n0.869244 0.369244 0.738489 O\n0.000000 0.500000 -0.000000 O\n0.208104 0.208104 0.416208 O\n0.791896 0.791896 0.583792 O\n0.630756 0.130756 0.261511 O\n0.130756 0.630756 0.261511 O\n0.369245 0.869243 0.738489 O\n0.067490 0.067490 0.134980 O\n0.932510 0.932509 0.865020 O\n",
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"density_atomic": 0.08140137164391421,
"volume": 208.84168972441347,
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"formula_full": "Na2 Sm2 Ti3 O10",
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{
"id": "jvasp-104774",
"created_at": "2022-09-04T14:36:44.294304Z",
"updated_at": "2022-09-04T14:36:44.294336Z",
"structure_string": "Na1 Cr2 S4\n1.0\n3.454905 -0.000000 0.000000\n0.000000 5.884547 -0.015320\n-0.000000 -0.028682 6.734844\nNa Cr S\n1 2 4\ndirect\n-0.000000 0.000000 0.500000 Na\n0.499999 0.500000 -0.000000 Cr\n0.000000 0.000000 0.000000 Cr\n-0.000000 0.338093 0.197792 S\n0.499999 0.835594 0.198364 S\n0.499999 0.164407 0.801636 S\n-0.000000 0.661908 0.802208 S\n",
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"formula_full": "Na1 Cr2 S4",
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{
"id": "jvasp-96044",
"created_at": "2022-09-04T14:36:21.418858Z",
"updated_at": "2022-09-04T14:36:21.418881Z",
"structure_string": "Cd2 W2 O8\n1.0\n5.071157 0.012354 0.000000\n-0.118482 5.120634 0.000000\n0.000000 0.000000 5.946051\nCd W O\n2 2 8\ndirect\n0.500000 0.249999 0.693187 Cd\n0.500001 0.749999 0.306813 Cd\n0.000000 0.250000 0.177732 W\n0.000000 0.749999 0.822268 W\n0.757577 0.115337 0.370390 O\n0.242424 0.384662 0.370390 O\n0.242424 0.884662 0.629610 O\n0.757577 0.615336 0.629610 O\n0.798626 0.051773 0.904412 O\n0.201374 0.448226 0.904412 O\n0.201375 0.948225 0.095588 O\n0.798626 0.551773 0.095588 O\n",
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},
{
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"created_at": "2022-09-04T14:38:50.938987Z",
"updated_at": "2022-09-04T14:38:50.939016Z",
"structure_string": "Mg2 Ti2 Si4 O12\n1.0\n6.485285 0.129100 1.095134\n0.353517 6.476930 1.095134\n-0.189773 -0.183314 4.875072\nMg Ti Si O\n2 2 4 12\ndirect\n0.723855 0.276146 0.749999 Mg\n0.276146 0.723855 0.249999 Mg\n0.930123 0.069878 0.249999 Ti\n0.069879 0.930122 0.749999 Ti\n0.402130 0.209954 0.287907 Si\n0.790047 0.597871 0.212091 Si\n0.209954 0.402130 0.787907 Si\n0.597872 0.790047 0.712090 Si\n0.760455 0.966568 0.648059 O\n0.033433 0.239546 0.851939 O\n0.146545 0.623686 0.631320 O\n0.376315 0.853456 0.868677 O\n0.853456 0.376314 0.368677 O\n0.700630 0.582354 0.906892 O\n0.299371 0.417646 0.093105 O\n0.582355 0.700630 0.406893 O\n0.239546 0.033432 0.351939 O\n0.417647 0.299371 0.593105 O\n0.623686 0.146545 0.131321 O\n0.966569 0.760454 0.148059 O\n",
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"volume": 207.10384630899338,
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"formula_full": "Mg2 Ti2 Si4 O12",
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]
}