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{
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{
"id": "jvasp-112351",
"created_at": "2022-09-04T14:38:26.382160Z",
"updated_at": "2022-09-04T14:38:26.382184Z",
"structure_string": "Rb12 Sn2 Sb6 O1\n1.0\n12.392288 0.000000 0.000000\n-6.196144 10.732036 0.000000\n-0.000000 -0.000000 6.215280\nRb Sn Sb O\n12 2 6 1\ndirect\n0.454281 0.545720 0.250124 Rb\n0.222520 0.111259 0.728218 Rb\n0.888741 0.111259 0.728218 Rb\n0.777481 0.888741 0.271782 Rb\n0.111259 0.222520 0.271782 Rb\n0.111260 0.888741 0.271782 Rb\n0.888741 0.777481 0.728218 Rb\n0.545720 0.091439 0.749876 Rb\n0.545720 0.454281 0.749876 Rb\n0.091439 0.545720 0.250124 Rb\n0.454281 0.908561 0.250124 Rb\n0.908561 0.454281 0.749876 Rb\n0.333334 0.666667 0.752283 Sn\n0.666667 0.333333 0.247717 Sn\n0.590018 0.795009 0.758900 Sb\n0.795009 0.204992 0.241100 Sb\n0.795009 0.590018 0.241100 Sb\n0.409982 0.204992 0.241100 Sb\n0.204992 0.795009 0.758900 Sb\n0.204992 0.409982 0.758900 Sb\n0.000000 0.000000 0.500000 O\n",
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{
"id": "jvasp-9485",
"created_at": "2022-09-04T14:38:32.517301Z",
"updated_at": "2022-09-04T14:38:32.517316Z",
"structure_string": "Ti2 Zn2 P2 O10\n1.0\n5.161547 -0.080706 -0.103230\n-0.886769 5.535033 0.022630\n-1.952249 -2.287592 6.510370\nTi Zn P O\n2 2 2 10\ndirect\n0.499530 0.000352 0.499952 Ti\n0.499532 0.000338 -0.000043 Ti\n0.218139 0.338697 0.716803 Zn\n0.780920 0.661973 0.283121 Zn\n0.820217 0.641788 0.759941 P\n0.178848 0.358911 0.239975 P\n0.574427 0.639236 0.848151 O\n0.759764 0.765456 0.588664 O\n0.424634 0.361445 0.151759 O\n0.239314 0.235259 0.411259 O\n0.170135 0.643712 0.341235 O\n0.897672 0.226237 0.067026 O\n0.828934 0.356989 0.658667 O\n0.101387 0.774457 0.932895 O\n0.621091 0.943984 0.263001 O\n0.377989 0.056697 0.736911 O\n",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.08673173628284458,
"volume": 184.4768787727449,
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"formula_full": "Ti2 Zn2 P2 O10",
"formula_reduced": "TiZnPO5",
"formula_anonymous": "ABCD5",
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"spacegroup": 2
},
{
"id": "jvasp-35691",
"created_at": "2022-09-04T14:37:18.174009Z",
"updated_at": "2022-09-04T14:37:18.174029Z",
"structure_string": "Sr2 S1 O1\n1.0\n4.018134 0.000000 -0.000000\n-0.000000 4.018134 0.000000\n-0.000000 -0.000000 5.688829\nSr S O\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.500000 S\n0.500000 0.500000 0.000000 O\n",
"nsites": 4,
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"elements": [
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"density_atomic": 0.04355001210557216,
"volume": 91.84842452634372,
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"formula_full": "Sr2 S1 O1",
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"spacegroup": 123
},
{
"id": "jvasp-1702",
"created_at": "2022-09-04T14:36:16.181200Z",
"updated_at": "2022-09-04T14:36:16.181221Z",
"structure_string": "Zn1 S1\n1.0\n3.326994 -0.000000 1.920841\n1.108998 3.136720 1.920841\n0.000000 0.000000 3.841682\nZn S\n1 1\ndirect\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 S\n",
"nsites": 2,
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"elements": [
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"density": 4.037278438914239,
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"volume": 40.0912117969495,
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"spacegroup": 216
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{
"id": "jvasp-9253",
"created_at": "2022-09-04T14:38:11.237599Z",
"updated_at": "2022-09-04T14:38:11.237608Z",
"structure_string": "Ca4 Sn4 O8\n1.0\n3.492449 0.142677 -0.017402\n1.992593 8.892109 -0.190080\n0.846414 0.241359 10.191800\nCa Sn O\n4 4 8\ndirect\n0.357026 0.854660 0.934837 Ca\n0.647023 0.117133 0.085250 Ca\n0.960347 0.792907 0.271870 Ca\n0.043606 0.178890 0.748223 Ca\n0.284576 0.514464 0.847949 Sn\n0.699801 0.806760 0.613164 Sn\n0.304122 0.165051 0.406918 Sn\n0.719345 0.457340 0.172125 Sn\n0.276214 0.321947 0.251786 O\n0.447280 0.334710 0.727657 O\n0.556675 0.637084 0.292426 O\n0.727710 0.649847 0.768282 O\n0.178045 0.113243 0.951704 O\n0.106870 0.915456 0.707072 O\n0.826003 0.858552 0.068383 O\n0.897062 0.056342 0.313021 O\n",
"nsites": 16,
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],
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"density": 4.03743948016127,
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"volume": 313.8711416959209,
"volume_molar": 11.813601223717132,
"formula_full": "Ca4 Sn4 O8",
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"formula_anonymous": "ABC2",
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"spacegroup": 2
},
{
"id": "jvasp-70837",
"created_at": "2022-09-04T14:36:13.041237Z",
"updated_at": "2022-09-04T14:36:13.041256Z",
"structure_string": "La1 Mg1 Be1\n1.0\n2.386543 -4.133614 0.000000\n2.386543 4.133614 -0.000000\n0.000000 0.000000 3.590001\nLa Mg Be\n1 1 1\ndirect\n0.666666 0.333333 0.666671 La\n0.333333 0.666666 0.166700 Mg\n0.000000 -0.000000 0.166629 Be\n",
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],
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"density": 4.037528691717123,
"density_atomic": 0.0423542997917517,
"volume": 70.83106118506146,
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"spacegroup": 187
},
{
"id": "jvasp-22976",
"created_at": "2022-09-04T14:37:32.718733Z",
"updated_at": "2022-09-04T14:37:32.718759Z",
"structure_string": "Ca4 Ti4 Ge4 O20\n1.0\n0.000000 6.700561 -0.036093\n8.962680 0.000000 0.000000\n0.000000 -2.928827 -6.574523\nCa Ti Ge O\n4 4 4 20\ndirect\n0.749891 0.423789 0.754044 Ca\n0.250107 0.923789 0.745955 Ca\n0.250108 0.576211 0.245955 Ca\n0.749892 0.076211 0.254044 Ca\n0.250610 0.247483 0.990869 Ti\n0.749389 0.747483 0.509130 Ti\n0.749389 0.752517 0.009130 Ti\n0.250610 0.252517 0.490869 Ti\n0.750916 0.068259 0.751546 Ge\n0.249082 0.568259 0.748453 Ge\n0.750917 0.431741 0.251546 Ge\n0.249083 0.931741 0.248453 Ge\n0.059200 0.693274 0.575168 O\n0.438768 0.807041 0.422846 O\n0.561232 0.307041 0.077153 O\n0.249459 0.182149 0.749492 O\n0.750540 0.682149 0.750506 O\n0.750540 0.817851 0.250507 O\n0.249459 0.317851 0.249493 O\n0.940798 0.193274 0.924830 O\n0.059201 0.806726 0.075169 O\n0.142828 0.042256 0.392831 O\n0.357496 0.458744 0.605223 O\n0.642503 0.958744 0.894775 O\n0.642503 0.541256 0.394776 O\n0.357496 0.041256 0.105224 O\n0.438767 0.692959 0.922846 O\n0.857171 0.542256 0.107168 O\n0.857171 0.957744 0.607168 O\n0.142828 0.457744 0.892831 O\n0.940799 0.306726 0.424831 O\n0.561231 0.192959 0.577153 O\n",
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],
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"density_atomic": 0.08085293371513125,
"volume": 395.78032026327514,
"volume_molar": 7.448264995822885,
"formula_full": "Ca4 Ti4 Ge4 O20",
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"spacegroup": 14
},
{
"id": "jvasp-57784",
"created_at": "2022-09-04T14:37:27.551118Z",
"updated_at": "2022-09-04T14:37:27.551139Z",
"structure_string": "V4 Cu2 S8\n1.0\n6.054126 0.000000 3.495351\n2.018042 5.707884 3.495351\n-0.000000 -0.000000 6.990702\nV Cu S\n4 2 8\ndirect\n0.500000 0.500000 -0.000000 V\n-0.000000 0.500000 0.500000 V\n0.500000 0.500000 0.500000 V\n0.500000 -0.000000 0.500000 V\n0.125000 0.125000 0.125000 Cu\n0.875000 0.874999 0.875000 Cu\n0.256247 0.731261 0.256246 S\n0.743754 0.743753 0.743753 S\n0.256247 0.256246 0.256246 S\n0.743754 0.743753 0.268738 S\n0.268738 0.743753 0.743753 S\n0.256247 0.256246 0.731261 S\n0.731262 0.256246 0.256246 S\n0.743754 0.268738 0.743753 S\n",
"nsites": 14,
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],
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"density_atomic": 0.05795363116234751,
"volume": 241.57243850314256,
"volume_molar": 10.391308774302631,
"formula_full": "V4 Cu2 S8",
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"formula_anonymous": "AB2C4",
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},
{
"id": "jvasp-34997",
"created_at": "2022-09-04T14:37:29.168374Z",
"updated_at": "2022-09-04T14:37:29.168405Z",
"structure_string": "Mg4 Sn2\n1.0\n2.523109 -4.370152 0.000000\n2.523109 4.370152 -0.000000\n0.000000 -0.000000 6.240621\nMg Sn\n4 2\ndirect\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.333333 0.666667 0.250000 Mg\n0.666667 0.333333 0.750000 Mg\n0.333333 0.666667 0.750000 Sn\n0.666667 0.333333 0.250000 Sn\n",
"nsites": 6,
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"formula_full": "Mg4 Sn2",
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"spacegroup": 194
},
{
"id": "jvasp-25918",
"created_at": "2022-09-04T14:38:16.921535Z",
"updated_at": "2022-09-04T14:38:16.921556Z",
"structure_string": "K4 Zr4 Sn4 F28\n1.0\n5.958326 0.000000 -0.000000\n0.000000 8.432195 0.000000\n-0.000000 0.000000 12.508035\nK Zr Sn F\n4 4 4 28\ndirect\n0.786667 0.750000 0.750000 K\n0.786667 0.250000 0.750000 K\n0.213334 0.250000 0.250000 K\n0.213334 0.750000 0.250000 K\n0.749747 0.000000 0.085998 Zr\n0.250253 0.000000 0.914002 Zr\n0.250253 0.500000 0.585999 Zr\n0.749747 0.500000 0.414002 Zr\n0.757294 0.500000 0.092101 Sn\n0.242707 0.500000 0.907899 Sn\n0.757294 0.000000 0.407899 Sn\n0.242707 0.000000 0.592101 Sn\n0.874890 0.000000 0.584195 F\n0.497720 0.500000 0.304096 F\n0.844934 0.733845 0.390225 F\n0.874890 0.500000 0.915805 F\n0.906982 0.000000 0.240565 F\n0.500000 0.644427 0.500000 F\n0.093018 0.500000 0.740565 F\n0.502281 0.500000 0.695905 F\n0.128247 0.500000 0.427959 F\n0.500000 0.855572 0.000000 F\n0.497720 0.000000 0.195904 F\n0.125111 0.500000 0.084195 F\n0.871753 0.500000 0.572042 F\n0.500000 0.355572 0.500000 F\n0.500000 0.144427 0.000000 F\n0.155067 0.766154 0.890225 F\n0.844934 0.766154 0.109775 F\n0.155067 0.733845 0.609775 F\n0.155067 0.233845 0.890225 F\n0.093018 0.000000 0.759436 F\n0.906982 0.500000 0.259435 F\n0.125111 0.000000 0.415805 F\n0.128247 0.000000 0.072041 F\n0.844934 0.233845 0.109775 F\n0.844934 0.266155 0.390225 F\n0.502281 0.000000 0.804096 F\n0.871753 0.000000 0.927959 F\n0.155067 0.266155 0.609775 F\n",
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{
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"structure_string": "Zn1 Cr1 F6\n1.0\n5.330498 0.060956 0.042027\n2.992543 4.411644 0.042026\n2.992543 1.608120 4.108323\nZn Cr F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Zn\n0.499999 0.500000 0.500001 Cr\n0.124906 0.403946 0.733697 F\n0.403945 0.733696 0.124907 F\n0.733696 0.124907 0.403946 F\n0.266302 0.875093 0.596055 F\n0.596053 0.266303 0.875094 F\n0.875093 0.596054 0.266304 F\n",
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"volume": 95.15779983487427,
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"formula_full": "Zn1 Cr1 F6",
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{
"id": "jvasp-36476",
"created_at": "2022-09-04T14:37:30.817419Z",
"updated_at": "2022-09-04T14:37:30.817449Z",
"structure_string": "Ba3 As2\n1.0\n6.136082 0.000000 0.000000\n0.000000 6.136082 -0.000000\n0.000000 -0.000000 6.136082\nBa As\n3 2\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 As\n0.500000 0.500000 0.500000 As\n",
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}
]
}