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{
"id": "jvasp-123627",
"created_at": "2022-09-04T14:38:54.174048Z",
"updated_at": "2022-09-04T14:38:54.174077Z",
"structure_string": "Ti1 P3\n1.0\n3.360391 -0.000000 -1.076039\n-0.001487 3.653016 -0.004644\n-0.243386 0.006224 5.025067\nTi P\n1 3\ndirect\n0.328329 -0.000026 0.656662 Ti\n0.621675 0.000034 0.243349 P\n0.140529 0.499981 0.281058 P\n0.909463 0.500011 0.818932 P\n",
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{
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"structure_string": "Mg5 Pb1\n1.0\n4.988223 0.016592 3.641141\n1.859235 4.628811 3.641141\n0.024457 0.016592 6.175733\nMg Pb\n5 1\ndirect\n0.000001 0.671067 0.328932 Mg\n0.671067 0.328932 0.000000 Mg\n0.328933 -0.000000 0.671067 Mg\n0.830798 0.830796 0.830796 Mg\n0.169203 0.169203 0.169203 Mg\n0.500001 0.499999 0.500000 Pb\n",
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{
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"structure_string": "Sr4 Zr4 Si8 O28\n1.0\n7.253854 0.000000 -2.918414\n0.000000 8.115250 0.000000\n0.011966 0.000000 10.167016\nSr Zr Si O\n4 4 8 28\ndirect\n0.283417 0.482158 0.294687 Sr\n0.716583 0.982158 0.205313 Sr\n0.283417 0.017842 0.794687 Sr\n0.716583 0.517842 0.705314 Sr\n0.256709 0.489202 0.744792 Zr\n0.743292 0.989202 0.755209 Zr\n0.743291 0.510798 0.255209 Zr\n0.256708 0.010798 0.244792 Zr\n0.066212 0.246929 0.458529 Si\n0.933788 0.746929 0.041471 Si\n0.933788 0.753071 0.541472 Si\n0.675196 0.213394 0.461201 Si\n0.324804 0.713394 0.038800 Si\n0.324804 0.786606 0.538800 Si\n0.675196 0.286606 0.961201 Si\n0.066212 0.253071 0.958529 Si\n0.807886 0.731281 0.374172 O\n0.012241 0.078520 0.870797 O\n0.987759 0.578520 0.629204 O\n0.987759 0.921480 0.129204 O\n0.012241 0.421480 0.370797 O\n0.192113 0.231281 0.125828 O\n0.631121 0.093739 0.906589 O\n0.868370 0.345907 0.939342 O\n0.368879 0.593739 0.593412 O\n0.368879 0.906261 0.093412 O\n0.631121 0.406261 0.406589 O\n0.695847 0.293487 0.126816 O\n0.304152 0.793487 0.373185 O\n0.304152 0.706513 0.873185 O\n0.695848 0.206513 0.626816 O\n0.525164 0.409521 0.850463 O\n0.192113 0.268719 0.625829 O\n0.474836 0.909521 0.649538 O\n0.525164 0.090479 0.350463 O\n0.172831 0.366613 0.882129 O\n0.827169 0.866613 0.617872 O\n0.827169 0.633387 0.117872 O\n0.172831 0.133387 0.382128 O\n0.868370 0.154093 0.439342 O\n0.131630 0.654093 0.060658 O\n0.131630 0.845907 0.560658 O\n0.474836 0.590479 0.149538 O\n0.807887 0.768719 0.874172 O\n",
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"elements": [
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"density": 3.849304466145516,
"density_atomic": 0.07348232004410067,
"volume": 598.7834893290419,
"volume_molar": 8.195360130689656,
"formula_full": "Sr4 Zr4 Si8 O28",
"formula_reduced": "SrZrSi2O7",
"formula_anonymous": "ABC2D7",
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{
"id": "jvasp-2778",
"created_at": "2022-09-04T14:37:05.807403Z",
"updated_at": "2022-09-04T14:37:05.807423Z",
"structure_string": "Sr4 P2 O1\n1.0\n4.624861 -0.000000 -1.328562\n-0.381650 4.609087 -1.328562\n-0.010660 -0.011579 8.676979\nSr P O\n4 2 1\ndirect\n0.675096 0.675097 0.350193 Sr\n0.324904 0.324904 0.649808 Sr\n0.000000 0.500000 0.000000 Sr\n0.500000 0.000000 0.000000 Sr\n0.864765 0.864765 0.729531 P\n0.135235 0.135235 0.270470 P\n0.500000 0.500000 0.000000 O\n",
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"volume": 184.81954653605715,
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"formula_full": "Sr4 P2 O1",
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"spacegroup": 139
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{
"id": "jvasp-35122",
"created_at": "2022-09-04T14:37:29.435282Z",
"updated_at": "2022-09-04T14:37:29.435303Z",
"structure_string": "Ba1 Li2 Mg1 P2 O8\n1.0\n5.061324 0.000973 -0.001163\n-2.529926 -4.383609 0.000050\n-0.001561 0.000760 -7.106752\nBa Li Mg P O\n1 2 1 2 8\ndirect\n0.000000 -0.000000 0.500000 Ba\n0.333327 0.666662 0.760822 Li\n0.666672 0.333339 0.239177 Li\n0.000000 0.000000 0.000000 Mg\n0.333333 0.666666 0.248892 P\n0.666666 0.333334 0.751108 P\n0.333330 0.666660 0.466991 O\n0.666669 0.333341 0.533008 O\n0.640050 0.940787 0.179105 O\n0.059228 0.699267 0.179107 O\n0.300733 0.359955 0.179102 O\n0.359948 0.059213 0.820895 O\n0.940771 0.300734 0.820892 O\n0.699266 0.640046 0.820897 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.849161243310925,
"density_atomic": 0.08879920663994079,
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"volume_molar": 6.781750634798257,
"formula_full": "Ba1 Li2 Mg1 P2 O8",
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"spacegroup": 147
},
{
"id": "jvasp-10706",
"created_at": "2022-09-04T14:37:10.544574Z",
"updated_at": "2022-09-04T14:37:10.544597Z",
"structure_string": "Rb8 As8\n1.0\n6.654369 0.000000 0.000000\n0.000000 6.917468 0.000000\n0.000000 0.000000 12.025400\nRb As\n8 8\ndirect\n0.096972 0.110748 0.416164 Rb\n0.596972 0.389252 0.583836 Rb\n0.903028 0.610748 0.083836 Rb\n0.403028 0.889252 0.916164 Rb\n0.671077 0.161690 0.218763 Rb\n0.171077 0.338311 0.781237 Rb\n0.328923 0.661690 0.281237 Rb\n0.828923 0.838311 0.718763 Rb\n0.172974 0.180024 0.110838 As\n0.672974 0.319976 0.889162 As\n0.827026 0.680025 0.389162 As\n0.327026 0.819976 0.610838 As\n0.407830 0.430199 0.029195 As\n0.907830 0.069801 0.970805 As\n0.592170 0.930199 0.470805 As\n0.092170 0.569802 0.529195 As\n",
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"elements": [
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"density_atomic": 0.028904563337549552,
"volume": 553.5458125815934,
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"formula_full": "Rb8 As8",
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{
"id": "jvasp-46459",
"created_at": "2022-09-04T14:38:10.830463Z",
"updated_at": "2022-09-04T14:38:10.830496Z",
"structure_string": "Li2 Ti3 Fe1 O8\n1.0\n-0.037951 4.172356 4.172356\n4.172356 -0.037951 4.172356\n4.172356 4.172356 -0.037951\nLi Ti Fe O\n2 3 1 8\ndirect\n0.119910 0.119910 0.119910 Li\n0.500032 0.500032 0.500032 Li\n0.498432 0.008323 0.498432 Ti\n0.498432 0.498432 0.008323 Ti\n0.008323 0.498432 0.498432 Ti\n0.882354 0.882354 0.882354 Fe\n0.259007 0.259007 0.259007 O\n0.712696 0.251535 0.251535 O\n0.251535 0.712696 0.251535 O\n0.251535 0.251535 0.712696 O\n0.746522 0.746522 0.281484 O\n0.746522 0.281484 0.746522 O\n0.281484 0.746522 0.746522 O\n0.743224 0.743224 0.743224 O\n",
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"elements": [
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{
"id": "jvasp-78405",
"created_at": "2022-09-04T14:37:14.145383Z",
"updated_at": "2022-09-04T14:37:14.145411Z",
"structure_string": "Ba2\n1.0\n0.000000 4.374004 0.000000\n0.000000 -2.187002 3.793870\n7.140421 0.000000 0.000000\nBa\n2\ndirect\n0.833820 0.167641 0.750000 Ba\n0.166180 0.832359 0.250000 Ba\n",
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},
{
"id": "jvasp-58258",
"created_at": "2022-09-04T14:38:03.760695Z",
"updated_at": "2022-09-04T14:38:03.760705Z",
"structure_string": "Na2 Y2 P2 O8 F2\n1.0\n5.537027 -0.002375 1.246109\n1.170458 5.411905 1.246109\n-0.001529 -0.001234 6.503067\nNa Y P O F\n2 2 2 8 2\ndirect\n0.704879 0.295122 0.500000 Na\n0.295121 0.704879 0.500000 Na\n0.282704 0.282704 0.117836 Y\n0.717296 0.717297 0.882165 Y\n0.153292 0.153292 0.723558 P\n0.846709 0.846708 0.276442 P\n0.018635 0.018635 0.274305 O\n0.981366 0.981366 0.725696 O\n0.258614 0.258615 0.491762 O\n0.741386 0.741386 0.508239 O\n0.369036 0.016862 0.846235 O\n0.630964 0.983138 0.153765 O\n0.983139 0.630964 0.153765 O\n0.016861 0.369037 0.846236 O\n0.480301 0.480301 0.808893 F\n0.519700 0.519699 0.191108 F\n",
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"formula_full": "Na2 Y2 P2 O8 F2",
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{
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"created_at": "2022-09-04T14:38:11.448225Z",
"updated_at": "2022-09-04T14:38:11.448252Z",
"structure_string": "Ca4 Al2 Co2 O10\n1.0\n5.203116 0.000309 -0.000342\n-0.000332 5.504773 -0.011894\n-2.600949 -2.736528 7.419664\nCa Al Co O\n4 2 2 10\ndirect\n0.897605 0.358606 0.781463 Ca\n0.615975 0.076945 0.218129 Ca\n0.115972 0.637487 0.218131 Ca\n0.397611 0.919151 0.781466 Ca\n0.794016 0.673831 0.499800 Al\n0.294010 0.322263 0.499792 Al\n0.496510 0.498046 0.999792 Co\n0.996511 0.998043 0.999793 Co\n0.237045 0.739213 0.975020 O\n0.261929 0.256772 0.024571 O\n0.116740 0.078047 0.293329 O\n0.823233 0.918044 0.706269 O\n0.136054 0.613615 0.499796 O\n0.323218 0.284505 0.706256 O\n0.636053 0.382478 0.499794 O\n0.737043 0.732101 0.975020 O\n0.616741 0.711597 0.293343 O\n0.761925 0.264095 0.024569 O\n",
"nsites": 18,
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"formula_full": "Ca4 Al2 Co2 O10",
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"spacegroup": 46
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{
"id": "jvasp-31893",
"created_at": "2022-09-04T14:37:56.758470Z",
"updated_at": "2022-09-04T14:37:56.758500Z",
"structure_string": "Te4 W2 Cl12\n1.0\n6.472556 0.079764 -1.533241\n-0.279866 7.601486 -1.575242\n-0.097188 -0.084849 11.467288\nTe W Cl\n4 2 12\ndirect\n0.739331 0.850819 0.494174 Te\n0.617951 0.096407 0.673664 Te\n0.260668 0.149181 0.505826 Te\n0.382048 0.903593 0.326336 Te\n0.791175 0.329147 0.195360 W\n0.208825 0.670853 0.804640 W\n0.920998 0.046976 0.217486 Cl\n0.335342 0.390238 0.818538 Cl\n0.269962 0.630150 0.608385 Cl\n0.079001 0.953024 0.782514 Cl\n0.140353 0.711366 0.995569 Cl\n0.878251 0.551895 0.716977 Cl\n0.664657 0.609762 0.181463 Cl\n0.467129 0.202862 0.111917 Cl\n0.859647 0.288634 0.004432 Cl\n0.730038 0.369850 0.391616 Cl\n0.532871 0.797138 0.888084 Cl\n0.121748 0.448106 0.283023 Cl\n",
"nsites": 18,
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"elements": [
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],
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"density_atomic": 0.032003612598732856,
"volume": 562.4365044561465,
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"formula_full": "Te4 W2 Cl12",
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"spacegroup": 2
},
{
"id": "jvasp-117240",
"created_at": "2022-09-04T14:38:49.871465Z",
"updated_at": "2022-09-04T14:38:49.871494Z",
"structure_string": "Mg2 Ga2 Mo2 S8\n1.0\n6.396804 0.000128 3.668107\n2.010174 5.938516 3.906019\n0.017665 0.303875 7.380215\nMg Ga Mo S\n2 2 2 8\ndirect\n0.861795 0.888204 0.888185 Mg\n0.109670 0.140287 0.140294 Mg\n0.504052 0.486924 0.486924 Ga\n0.022137 0.486917 0.486917 Ga\n0.497546 0.551992 -0.047083 Mo\n0.497548 -0.047087 0.551998 Mo\n0.780852 0.729821 0.729841 S\n0.273916 0.222548 0.729648 S\n0.273883 0.729651 0.222571 S\n0.707834 0.261726 0.261742 S\n0.721310 0.298212 0.759198 S\n0.259483 0.729861 0.729829 S\n0.268680 0.261733 0.261722 S\n0.721291 0.759219 0.298213 S\n",
"nsites": 14,
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],
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"density": 3.84848178233746,
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"volume": 274.61739770275386,
"volume_molar": 11.812747315077745,
"formula_full": "Mg2 Ga2 Mo2 S8",
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}
]
}