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{
"id": "jvasp-97395",
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"structure_string": "K20 Sn4 Sb12\n1.0\n8.664965 0.000000 0.000000\n0.000000 9.861907 -0.026974\n0.000000 -0.016020 16.055330\nK Sn Sb\n20 4 12\ndirect\n0.162698 0.576218 0.258550 K\n0.503247 0.306584 0.242211 K\n0.003246 0.193416 0.257790 K\n0.996754 0.806584 0.742211 K\n0.980809 0.830242 0.421585 K\n0.480809 0.669758 0.078416 K\n0.019192 0.169758 0.578416 K\n0.519192 0.330242 0.921584 K\n0.493780 0.696347 0.411262 K\n0.993780 0.803653 0.088739 K\n0.496754 0.693416 0.757790 K\n0.006220 0.196347 0.911262 K\n0.324400 0.079301 0.078762 K\n0.824401 0.420699 0.421239 K\n0.675600 0.920699 0.921239 K\n0.175600 0.579301 0.578762 K\n0.337302 0.076218 0.758550 K\n0.506221 0.303653 0.588738 K\n0.837303 0.423782 0.741450 K\n0.662698 0.923782 0.241450 K\n0.644242 0.925664 0.588314 Sn\n0.144242 0.574337 0.911686 Sn\n0.355759 0.074337 0.411686 Sn\n0.855759 0.425664 0.088314 Sn\n0.737328 0.081895 0.731303 Sb\n0.260722 0.848213 0.918872 Sb\n0.760722 0.651787 0.581129 Sb\n0.739279 0.151787 0.081129 Sb\n0.239279 0.348213 0.418871 Sb\n0.195337 0.417697 0.065881 Sb\n0.695338 0.082303 0.434119 Sb\n0.804663 0.582303 0.934120 Sb\n0.304663 0.917697 0.565881 Sb\n0.262673 0.918106 0.268697 Sb\n0.762673 0.581895 0.231303 Sb\n0.237328 0.418106 0.768697 Sb\n",
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{
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"updated_at": "2022-09-04T14:36:08.095316Z",
"structure_string": "Ba4 Ga8 Ge8 O32\n1.0\n9.023264 0.028547 0.000000\n-0.027892 9.063398 0.000000\n0.000000 0.000000 9.888750\nBa Ga Ge O\n4 8 8 32\ndirect\n0.250000 0.872763 0.395223 Ba\n0.749999 0.627238 0.895223 Ba\n0.749999 0.127237 0.604777 Ba\n0.250000 0.372763 0.104777 Ba\n0.571186 0.743076 0.578073 Ga\n0.428813 0.756925 0.078073 Ga\n0.571186 0.243076 0.921927 Ga\n0.928813 0.743072 0.578078 Ga\n0.071187 0.756929 0.078078 Ga\n0.071187 0.256929 0.421922 Ga\n0.928813 0.243072 0.921922 Ga\n0.428813 0.256924 0.421927 Ga\n0.426119 0.937235 0.799563 Ge\n0.426119 0.437235 0.700437 Ge\n0.573881 0.062766 0.200437 Ge\n0.926130 0.562786 0.299564 Ge\n0.073870 0.937215 0.799564 Ge\n0.073870 0.437215 0.700436 Ge\n0.926130 0.062785 0.200436 Ge\n0.573881 0.562766 0.299563 Ge\n0.933088 0.568521 0.675120 O\n0.933087 0.068521 0.824880 O\n0.066912 0.431480 0.324880 O\n0.433109 0.931473 0.175119 O\n0.566891 0.568528 0.675119 O\n0.566890 0.068528 0.824881 O\n0.249983 0.011696 0.848284 O\n0.750017 -0.011696 0.151716 O\n0.249983 0.511696 0.651716 O\n0.750017 0.488304 0.348284 O\n0.749994 0.327004 0.875193 O\n0.250006 0.172996 0.375193 O\n0.066912 0.931480 0.175120 O\n0.433109 0.431473 0.324881 O\n0.571893 0.616026 0.127080 O\n0.474613 0.279720 0.603032 O\n0.428106 0.383975 0.872920 O\n0.571893 0.116026 0.372920 O\n0.928107 0.616057 0.127087 O\n0.071892 0.883944 0.627087 O\n0.071892 0.383944 0.872913 O\n0.928107 0.116057 0.372913 O\n0.525386 0.720280 0.396968 O\n0.474613 0.779720 0.896968 O\n0.250006 0.672997 0.124807 O\n0.525386 0.220280 0.103032 O\n-0.025390 0.720288 0.396974 O\n0.025390 0.779712 0.896974 O\n0.025390 0.279712 0.603026 O\n-0.025390 0.220288 0.103026 O\n0.428107 0.883975 0.627080 O\n0.749994 0.827004 0.624807 O\n",
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{
"id": "jvasp-97397",
"created_at": "2022-09-04T14:36:11.021738Z",
"updated_at": "2022-09-04T14:36:11.021765Z",
"structure_string": "Na4 Nb8 O22\n1.0\n6.103257 -0.000079 1.520823\n2.857883 5.390118 1.537618\n0.022184 -0.025958 12.917489\nNa Nb O\n4 8 22\ndirect\n0.334414 0.834473 -0.003437 Na\n0.165443 0.665533 0.503437 Na\n0.834556 0.334467 0.496563 Na\n0.665586 0.165527 0.003437 Na\n-0.000000 0.500000 0.000000 Nb\n0.500000 -0.000000 0.500000 Nb\n0.249968 0.114194 0.249995 Nb\n0.885644 0.750001 0.250001 Nb\n0.385857 0.614179 0.749996 Nb\n0.750031 0.885806 0.750005 Nb\n0.614143 0.385820 0.250005 Nb\n0.114356 0.249999 0.749999 Nb\n0.061251 0.252398 0.908323 O\n0.094489 0.594539 0.716456 O\n0.405479 0.905461 0.783545 O\n0.905511 0.405461 0.283544 O\n0.594521 0.094539 0.216455 O\n0.750019 0.499329 0.749965 O\n0.999285 0.000701 0.750031 O\n0.249981 0.500670 0.250035 O\n0.000715 0.999299 0.249969 O\n0.221992 0.247601 0.591677 O\n0.247619 0.222076 0.091689 O\n0.778008 0.752399 0.408324 O\n0.438610 0.722072 0.591689 O\n0.752381 0.777924 0.908312 O\n0.561390 0.277927 0.408311 O\n0.499643 0.750002 0.249995 O\n0.278053 0.561283 0.908306 O\n0.747631 0.938740 0.591697 O\n0.721946 0.438717 0.091695 O\n0.252369 0.061260 0.408304 O\n0.938749 0.747601 0.091677 O\n0.500357 0.249998 0.750005 O\n",
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{
"id": "jvasp-97399",
"created_at": "2022-09-04T14:36:13.477099Z",
"updated_at": "2022-09-04T14:36:13.477130Z",
"structure_string": "Na2 Mo6 P6 O32\n1.0\n6.321393 0.050337 1.225051\n0.673977 7.384349 1.375802\n-0.012348 0.075095 12.881569\nNa Mo P O\n2 6 6 32\ndirect\n0.408679 0.692647 0.675112 Na\n0.591321 0.307353 0.324888 Na\n0.208029 0.214941 0.538236 Mo\n0.791970 0.785059 0.461764 Mo\n0.409678 0.746454 0.162015 Mo\n0.590321 0.253546 0.837985 Mo\n0.064965 0.206240 0.143777 Mo\n0.935035 0.793760 0.856223 Mo\n0.941929 0.515580 0.683935 P\n0.058071 0.484420 0.316065 P\n0.691646 0.148355 0.580320 P\n0.308353 0.851645 0.419680 P\n0.422677 0.837377 0.897876 P\n0.577322 0.162623 0.102124 P\n0.248771 0.806043 0.836369 O\n0.141599 0.977566 0.138516 O\n0.858400 0.022434 0.861484 O\n0.363439 0.235640 0.166134 O\n0.636560 0.764360 0.833866 O\n0.600068 0.576366 0.183154 O\n0.627090 0.173296 0.697532 O\n0.380710 0.728539 0.011903 O\n0.619290 0.271461 0.988097 O\n0.155002 0.610530 0.214122 O\n0.844997 0.389470 0.785877 O\n0.372910 0.826704 0.302468 O\n0.751228 0.193957 0.163630 O\n0.399931 0.423634 0.816845 O\n0.022046 0.673317 0.724651 O\n0.144684 0.417044 0.625162 O\n0.902693 0.683602 0.983156 O\n0.097306 0.316398 0.016843 O\n0.778255 0.586891 0.609778 O\n0.221744 0.413109 0.390222 O\n0.855316 0.582956 0.374838 O\n0.582168 0.958596 0.100194 O\n0.707047 0.942906 0.580466 O\n0.292952 0.057094 0.419534 O\n0.477377 0.745996 0.485653 O\n0.522623 0.254003 0.514346 O\n0.098380 0.772335 0.473327 O\n0.901620 0.227664 0.526673 O\n0.783695 0.969201 0.365408 O\n0.216305 0.030799 0.634591 O\n0.977953 0.326683 0.275349 O\n0.417831 0.041403 0.899806 O\n",
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"formula_full": "Na2 Mo6 P6 O32",
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{
"id": "jvasp-9740",
"created_at": "2022-09-04T14:37:12.853126Z",
"updated_at": "2022-09-04T14:37:12.853156Z",
"structure_string": "Ta4 N4 O4\n1.0\n3.720311 -0.000000 -1.114672\n-0.587966 6.457333 -1.962383\n0.028124 -0.009453 6.859622\nTa N O\n4 4 4\ndirect\n0.602417 0.208052 0.204835 Ta\n0.397581 0.791948 0.795165 Ta\n0.311571 0.194557 0.623143 Ta\n0.688426 0.805443 0.376857 Ta\n0.758666 0.147313 0.517334 N\n0.241332 0.852687 0.482666 N\n0.445928 0.137153 0.891858 N\n0.554070 0.862847 0.108142 N\n0.640546 0.506675 0.281094 O\n0.359452 0.493325 0.718906 O\n0.865366 0.790341 0.730735 O\n0.134632 0.209659 0.269265 O\n",
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{
"id": "jvasp-97400",
"created_at": "2022-09-04T14:36:16.131491Z",
"updated_at": "2022-09-04T14:36:16.131506Z",
"structure_string": "K12 Na6 Al2 Sb8\n1.0\n10.155147 0.000000 0.000000\n-5.077573 8.794615 -0.000000\n0.000000 -0.000000 10.475884\nK Na Al Sb\n12 6 2 8\ndirect\n0.207489 0.414977 0.540945 K\n0.792512 0.207489 0.040946 K\n0.414978 0.207489 0.040946 K\n0.585023 0.792511 0.540945 K\n0.207489 0.792511 0.540945 K\n0.792512 0.585022 0.459054 K\n0.792512 0.207489 0.459054 K\n0.792512 0.585022 0.040946 K\n0.414978 0.207489 0.459054 K\n0.585023 0.792511 0.959054 K\n0.207489 0.414977 0.959054 K\n0.207489 0.792511 0.959054 K\n0.768761 0.884380 0.250000 Na\n0.231239 0.115619 0.750000 Na\n0.884381 0.115619 0.750000 Na\n0.115620 0.231239 0.250000 Na\n0.884381 0.768761 0.750000 Na\n0.115620 0.884380 0.250000 Na\n0.333333 0.666667 0.250000 Al\n0.666667 0.333333 0.750000 Al\n0.483053 0.966105 0.250000 Sb\n0.033895 0.516947 0.250000 Sb\n0.516948 0.483052 0.750000 Sb\n0.000000 0.000000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.966105 0.483052 0.750000 Sb\n0.483053 0.516947 0.250000 Sb\n0.516948 0.033895 0.750000 Sb\n",
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{
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"updated_at": "2022-09-04T14:36:17.849434Z",
"structure_string": "La3 Cd3 Au3\n1.0\n8.000964 -0.000000 -0.000000\n-4.000482 6.929038 0.000000\n-0.000000 -0.000000 4.128064\nLa Cd Au\n3 3 3\ndirect\n0.405866 0.000000 0.000000 La\n0.594134 0.594134 0.000000 La\n0.000000 0.405866 0.000000 La\n0.745808 0.000000 0.500000 Cd\n0.254191 0.254192 0.500000 Cd\n0.000000 0.745809 0.500000 Cd\n0.666667 0.333333 0.500000 Au\n0.333333 0.666667 0.500000 Au\n0.000000 0.000000 0.000000 Au\n",
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},
{
"id": "jvasp-97402",
"created_at": "2022-09-04T14:36:20.145179Z",
"updated_at": "2022-09-04T14:36:20.145201Z",
"structure_string": "Cu4 Hg4 S4 I4\n1.0\n7.062357 0.000000 0.000000\n0.000000 7.182381 0.000000\n0.000000 0.000000 8.471726\nCu Hg S I\n4 4 4 4\ndirect\n0.293368 0.077102 0.357037 Cu\n0.793368 0.922898 0.642963 Cu\n0.793368 0.422898 0.857037 Cu\n0.293368 0.577102 0.142963 Cu\n0.189346 0.032831 0.946766 Hg\n0.689346 0.967169 0.053235 Hg\n0.689346 0.467169 0.446766 Hg\n0.189346 0.532831 0.553235 Hg\n0.875399 0.117521 0.841696 S\n0.375398 0.882479 0.158305 S\n0.375398 0.382479 0.341696 S\n0.875399 0.617521 0.658305 S\n0.408358 0.915633 0.624247 I\n0.908358 0.084367 0.375754 I\n0.908358 0.584367 0.124246 I\n0.408358 0.415633 0.875754 I\n",
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{
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"created_at": "2022-09-04T14:35:41.245577Z",
"updated_at": "2022-09-04T14:35:41.245591Z",
"structure_string": "Li24 Sc8 N16\n1.0\n8.163114 -0.000000 -2.886097\n-4.081557 7.069464 -2.886097\n0.000000 0.000000 8.658290\nLi Sc N\n24 8 16\ndirect\n0.462047 0.236134 0.003637 Li\n0.037953 0.041590 0.774087 Li\n0.496362 0.732497 0.458409 Li\n0.996362 0.537952 0.763865 Li\n0.274087 0.232497 0.736134 Li\n0.225912 0.962047 0.958409 Li\n0.267502 0.541590 0.503637 Li\n0.541590 0.503637 0.267502 Li\n0.763864 0.996362 0.537952 Li\n0.232496 0.736134 0.274087 Li\n0.958409 0.225913 0.962047 Li\n0.537952 0.763865 0.996362 Li\n0.736134 0.274087 0.232497 Li\n0.962046 0.958409 0.225912 Li\n0.503637 0.267503 0.541590 Li\n0.767502 0.263865 0.725912 Li\n0.236134 0.003637 0.462047 Li\n0.458409 0.496362 0.732497 Li\n0.732496 0.458410 0.496362 Li\n0.774087 0.037953 0.041590 Li\n0.725912 0.767502 0.263865 Li\n0.003637 0.462047 0.236134 Li\n0.263865 0.725912 0.767502 Li\n0.041590 0.774087 0.037952 Li\n0.243741 0.243741 0.243741 Sc\n0.743740 0.500000 -0.000001 Sc\n0.500000 -0.000000 0.743741 Sc\n-0.000001 0.743740 0.499999 Sc\n0.756258 0.756259 0.756258 Sc\n0.256259 0.500000 -0.000001 Sc\n0.500000 -0.000000 0.256259 Sc\n-0.000000 0.256259 0.500000 Sc\n0.511815 0.761815 0.749999 N\n0.738184 0.250000 0.988184 N\n0.988183 0.738184 0.249999 N\n0.749999 0.511816 0.761815 N\n0.750000 0.011816 0.261816 N\n0.238184 0.250000 0.488184 N\n0.488184 0.238184 0.250000 N\n0.250000 0.488184 0.238184 N\n0.011816 0.261816 0.750000 N\n0.761815 0.750000 0.511815 N\n0.499999 0.500000 -0.000001 N\n0.500000 -0.000000 0.500000 N\n-0.000000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 N\n0.261815 0.750000 0.011815 N\n0.249999 0.988183 0.738183 N\n",
"nsites": 48,
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],
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"density": 2.4936290524858067,
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"volume": 499.6598770534173,
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"formula_full": "Li24 Sc8 N16",
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{
"id": "jvasp-97404",
"created_at": "2022-09-04T14:35:43.138999Z",
"updated_at": "2022-09-04T14:35:43.139035Z",
"structure_string": "Sr2 In4 Rh2\n1.0\n4.340049 0.000000 -0.000000\n-2.170024 5.480688 -0.000000\n0.000000 0.000000 8.157762\nSr In Rh\n2 4 2\ndirect\n0.061145 0.122290 0.750000 Sr\n0.938857 0.877711 0.250000 Sr\n0.347697 0.695393 0.947688 In\n0.652304 0.304607 0.052311 In\n0.652304 0.304607 0.447689 In\n0.347697 0.695393 0.552311 In\n0.781666 0.563331 0.750000 Rh\n0.218335 0.436670 0.250000 Rh\n",
"nsites": 8,
"nelements": 3,
"elements": [
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],
"chemical_system": "In-Rh-Sr",
"density": 7.191088022948099,
"density_atomic": 0.041227712969140774,
"volume": 194.04423442037773,
"volume_molar": 14.607021166824397,
"formula_full": "Sr2 In4 Rh2",
"formula_reduced": "SrIn2Rh",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.1988573125,
"spacegroup": 63
},
{
"id": "jvasp-97406",
"created_at": "2022-09-04T14:35:44.329471Z",
"updated_at": "2022-09-04T14:35:44.329490Z",
"structure_string": "Al2 P2 O8\n1.0\n4.770292 -0.421406 0.086464\n-2.470044 4.740658 -0.102192\n0.291190 0.036516 7.043445\nAl P O\n2 2 8\ndirect\n0.402646 0.929421 0.166727 Al\n-0.127401 0.420336 0.500057 Al\n0.843956 0.471374 0.936457 P\n0.581229 0.556458 0.171939 P\n0.782067 0.178472 0.014464 O\n0.304742 0.533314 0.515938 O\n0.309770 0.220894 0.208033 O\n0.443842 -0.172586 0.584492 O\n0.731695 0.439477 0.731499 O\n-0.091863 0.644368 0.305589 O\n0.206383 0.729334 0.949445 O\n0.612937 0.049139 0.408955 O\n",
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"elements": [
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],
"chemical_system": "Al-O-P",
"density": 2.667126818709251,
"density_atomic": 0.07902303128617212,
"volume": 151.85446324557566,
"volume_molar": 7.620741272492526,
"formula_full": "Al2 P2 O8",
"formula_reduced": "AlPO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.3308770500000007,
"spacegroup": 1
},
{
"id": "jvasp-97409",
"created_at": "2022-09-04T14:35:45.676756Z",
"updated_at": "2022-09-04T14:35:45.676767Z",
"structure_string": "Rb1 Ta1 P2 O8\n1.0\n5.027089 -0.035885 0.273621\n2.290206 4.475251 0.273621\n0.064195 0.038947 8.254241\nRb Ta P O\n1 1 2 8\ndirect\n0.000000 0.000000 0.000000 Rb\n-0.000001 0.000000 0.500000 Ta\n0.637108 0.637108 0.707456 P\n0.362892 0.362892 0.292544 P\n0.319155 0.319154 0.121870 O\n0.773809 0.300449 0.665088 O\n0.226192 0.699551 0.334912 O\n0.300449 0.773809 0.665088 O\n0.699551 0.226191 0.334912 O\n0.680846 0.680846 0.878129 O\n0.220783 0.220783 0.423733 O\n0.779217 0.779216 0.576267 O\n",
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"elements": [
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],
"chemical_system": "O-P-Rb-Ta",
"density": 4.068301285150456,
"density_atomic": 0.06442274174067342,
"volume": 186.2696258458646,
"volume_molar": 9.347849217969422,
"formula_full": "Rb1 Ta1 P2 O8",
"formula_reduced": "RbTa(PO4)2",
"formula_anonymous": "ABC2D8",
"energy_above_hull": 2.9377540166666667,
"spacegroup": 12
}
]
}