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{
"id": "jvasp-30635",
"created_at": "2022-09-04T14:37:27.490452Z",
"updated_at": "2022-09-04T14:37:27.490477Z",
"structure_string": "Mg2 Mn3 O8\n1.0\n4.635697 0.032605 -1.387365\n-0.838534 4.983718 -2.684730\n-0.011741 -0.139875 5.843021\nMg Mn O\n2 3 8\ndirect\n0.650239 0.722763 0.445525 Mg\n0.349762 0.277240 0.554477 Mg\n0.500001 1.000000 0.000001 Mn\n1.000000 0.739299 0.000002 Mn\n1.000000 0.260703 0.000002 Mn\n0.071627 0.392605 0.785209 O\n0.928375 0.607396 0.214793 O\n0.091095 0.894773 0.789542 O\n0.908907 0.105229 0.210459 O\n0.398670 0.340313 0.226844 O\n0.398671 0.886532 0.226844 O\n0.601332 0.113469 0.773158 O\n0.601333 0.659689 0.773158 O\n",
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{
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"updated_at": "2022-09-04T14:37:19.543440Z",
"structure_string": "Mg2 Sn3 O8\n1.0\n5.294294 0.296991 -1.102283\n-0.906714 5.388935 -2.903020\n0.328428 -0.324082 5.890725\nMg Sn O\n2 3 8\ndirect\n0.576520 0.704607 0.409214 Mg\n0.423482 0.295395 0.590789 Mg\n0.500000 1.000000 0.000001 Sn\n0.000001 0.742208 1.000001 Sn\n0.000001 0.257792 1.000000 Sn\n0.135019 0.394026 0.788053 O\n0.864981 0.605974 0.211949 O\n0.136048 0.893794 0.787587 O\n0.863953 0.106207 0.212414 O\n0.362528 0.352722 0.250449 O\n0.362528 0.897728 0.250449 O\n0.637471 0.102273 0.749553 O\n0.637472 0.647279 0.749553 O\n",
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"volume": 166.01512423477328,
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"formula_full": "Mg2 Sn3 O8",
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"formula_anonymous": "A2B3C8",
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{
"id": "jvasp-9543",
"created_at": "2022-09-04T14:37:27.398484Z",
"updated_at": "2022-09-04T14:37:27.398511Z",
"structure_string": "Ca2 Cr3 O8\n1.0\n4.743615 -0.001871 -1.485069\n-0.871885 5.181929 -2.791506\n-0.003982 -0.038305 6.271711\nCa Cr O\n2 3 8\ndirect\n0.667099 0.726408 0.452815 Ca\n0.332903 0.273593 0.547184 Ca\n0.500002 0.999999 -0.000000 Cr\n1.000001 0.738721 -0.000000 Cr\n1.000000 0.261280 0.000000 Cr\n0.045651 0.399577 0.799156 O\n0.954352 0.600421 0.200843 O\n0.093563 0.901176 0.802353 O\n0.906439 0.098823 0.197646 O\n0.392405 0.321826 0.203048 O\n0.392406 0.881222 0.203048 O\n0.607598 0.118776 0.796951 O\n0.607598 0.678174 0.796951 O\n",
"nsites": 13,
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"elements": [
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"Cr",
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],
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"density": 3.937468149543209,
"density_atomic": 0.08465322678695493,
"volume": 153.56768422681438,
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"formula_anonymous": "A2B3C8",
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"spacegroup": 12
},
{
"id": "jvasp-10930",
"created_at": "2022-09-04T14:37:20.076331Z",
"updated_at": "2022-09-04T14:37:20.076356Z",
"structure_string": "Mg3 V2 O8\n1.0\n5.228318 -0.000000 3.018571\n1.742773 4.929305 3.018571\n0.150905 0.106706 5.775766\nMg V O\n3 2 8\ndirect\n0.500001 0.000000 0.500000 Mg\n-0.000000 0.500001 0.500000 Mg\n0.500000 0.500001 0.500000 Mg\n0.124162 0.124162 0.127514 V\n0.875838 0.875839 0.872485 V\n0.762829 0.762830 0.746681 O\n0.255920 0.255920 0.732241 O\n0.237170 0.772340 0.253319 O\n0.772340 0.237171 0.253318 O\n0.762830 0.227661 0.746681 O\n0.227661 0.762830 0.746681 O\n0.237171 0.237171 0.253319 O\n0.744080 0.744081 0.267759 O\n",
"nsites": 13,
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"elements": [
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"V",
"O"
],
"chemical_system": "Mg-O-V",
"density": 3.4560303784127533,
"density_atomic": 0.08935640510381052,
"volume": 145.48481426594037,
"volume_molar": 6.739461768861146,
"formula_full": "Mg3 V2 O8",
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"formula_anonymous": "A2B3C8",
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"spacegroup": 166
},
{
"id": "jvasp-11278",
"created_at": "2022-09-04T14:38:16.664472Z",
"updated_at": "2022-09-04T14:38:16.664494Z",
"structure_string": "Zn2 Co3 O8\n1.0\n4.751074 0.192284 -1.126986\n-0.828412 4.923556 -2.652320\n0.238323 -0.190828 5.596705\nZn Co O\n2 3 8\ndirect\n0.605329 0.708857 0.417712 Zn\n0.394669 0.291144 0.582286 Zn\n0.500000 0.999999 -0.000000 Co\n0.999998 0.745798 -0.000001 Co\n0.999998 0.254202 -0.000001 Co\n0.093513 0.395110 0.790220 O\n0.906486 0.604888 0.209778 O\n0.125314 0.900731 0.801461 O\n0.874685 0.099268 0.198536 O\n0.367011 0.339543 0.227819 O\n0.367011 0.888278 0.227820 O\n0.632989 0.111721 0.772178 O\n0.632989 0.660457 0.772179 O\n",
"nsites": 13,
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"elements": [
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],
"chemical_system": "Co-O-Zn",
"density": 5.545960618461258,
"density_atomic": 0.09967136790287695,
"volume": 130.42863034314556,
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"formula_full": "Zn2 Co3 O8",
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"spacegroup": 12
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{
"id": "jvasp-46141",
"created_at": "2022-09-04T14:38:09.624859Z",
"updated_at": "2022-09-04T14:38:09.624888Z",
"structure_string": "Li2 Mn3 F8\n1.0\n6.283152 0.000000 0.000000\n-3.141577 1.813790 5.046925\n3.141577 -5.441370 0.000000\nLi Mn F\n2 3 8\ndirect\n0.116705 0.350117 0.116706 Li\n0.883294 0.649882 0.883294 Li\n0.000000 -0.000000 0.500000 Mn\n0.500000 -0.000000 0.000000 Mn\n0.500000 -0.000000 0.500000 Mn\n0.093590 0.774880 0.093590 F\n0.093590 0.774880 0.587701 F\n0.587701 0.774880 0.093590 F\n0.404377 0.213130 0.404377 F\n0.595622 0.786868 0.595623 F\n0.412299 0.225119 0.906410 F\n0.906410 0.225119 0.412298 F\n0.906410 0.225119 0.906410 F\n",
"nsites": 13,
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"elements": [
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"Mn",
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"chemical_system": "F-Li-Mn",
"density": 3.1823560282977783,
"density_atomic": 0.07534087805174745,
"volume": 172.54909069510742,
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"formula_full": "Li2 Mn3 F8",
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"formula_anonymous": "A2B3C8",
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"spacegroup": 166
},
{
"id": "jvasp-11266",
"created_at": "2022-09-04T14:38:09.100046Z",
"updated_at": "2022-09-04T14:38:09.100067Z",
"structure_string": "Mg2 Bi3 O8\n1.0\n5.278741 -0.409840 -2.409528\n-1.020152 6.063135 -3.266211\n-0.980977 -0.426626 6.934420\nMg Bi O\n2 3 8\ndirect\n0.705195 0.672811 0.345622 Mg\n0.294805 0.327188 0.654377 Mg\n0.500000 0.999998 -0.000000 Bi\n0.000000 0.732455 -0.000000 Bi\n0.000000 0.267544 -0.000000 Bi\n0.010428 0.376341 0.752684 O\n0.989570 0.623657 0.247314 O\n-0.016057 0.880578 0.761157 O\n0.016056 0.119420 0.238841 O\n0.467624 0.374702 0.227159 O\n0.467624 0.852456 0.227159 O\n0.532376 0.147542 0.772839 O\n0.532376 0.625295 0.772839 O\n",
"nsites": 13,
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"elements": [
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],
"chemical_system": "Bi-Mg-O",
"density": 6.842915461866293,
"density_atomic": 0.06666908118149024,
"volume": 194.99293779991783,
"volume_molar": 9.032883989515616,
"formula_full": "Mg2 Bi3 O8",
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"spacegroup": 12
},
{
"id": "jvasp-12237",
"created_at": "2022-09-04T14:38:09.966544Z",
"updated_at": "2022-09-04T14:38:09.966571Z",
"structure_string": "Sr3 V2 O8\n1.0\n5.231520 0.006570 5.366772\n2.187252 4.752344 5.366772\n0.010243 0.006570 7.494727\nSr V O\n3 2 8\ndirect\n0.798099 0.798099 0.798101 Sr\n0.201900 0.201900 0.201901 Sr\n0.000000 0.000000 0.000000 Sr\n0.593880 0.593880 0.593881 V\n0.406119 0.406119 0.406120 V\n0.731864 0.230991 0.731865 O\n0.230991 0.731864 0.731865 O\n0.731864 0.731864 0.230992 O\n0.268135 0.769008 0.268136 O\n0.769008 0.268135 0.268136 O\n0.321457 0.321456 0.321457 O\n0.678543 0.678543 0.678544 O\n0.268135 0.268135 0.769009 O\n",
"nsites": 13,
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"elements": [
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],
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"density": 4.402348568552983,
"density_atomic": 0.06994592989267755,
"volume": 185.85784791118968,
"volume_molar": 8.609708626706587,
"formula_full": "Sr3 V2 O8",
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"formula_anonymous": "A2B3C8",
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"spacegroup": 166
},
{
"id": "jvasp-55264",
"created_at": "2022-09-04T14:38:16.371506Z",
"updated_at": "2022-09-04T14:38:16.371542Z",
"structure_string": "Nb4 Zn6 O16\n1.0\n5.269118 -0.005529 -0.017813\n-0.000000 5.688133 -1.765755\n-0.034128 0.010004 10.076867\nNb Zn O\n4 6 16\ndirect\n0.762385 0.277914 0.228382 Nb\n0.237615 0.722085 0.771618 Nb\n0.262385 0.950467 0.228382 Nb\n0.737615 0.049532 0.771618 Nb\n0.763090 0.874410 0.439315 Zn\n0.736910 0.435094 0.560685 Zn\n0.263090 0.564904 0.439315 Zn\n0.236910 0.125588 0.560685 Zn\n0.750000 0.653017 -0.000000 Zn\n0.250000 0.346982 -0.000000 Zn\n0.368203 0.451069 0.613713 O\n0.131797 0.837356 0.386286 O\n0.940267 0.718762 0.641043 O\n0.915152 0.436933 0.116893 O\n0.440267 0.922279 0.641043 O\n0.868203 0.162643 0.613713 O\n0.631797 0.548929 0.386287 O\n0.076546 0.046636 0.863221 O\n0.423454 0.183414 0.136779 O\n0.923454 0.953363 0.136778 O\n0.576546 0.816585 0.863221 O\n0.415152 0.679959 0.116893 O\n0.084848 0.563065 0.883107 O\n0.584848 0.320040 0.883107 O\n0.059733 0.281236 0.358957 O\n0.559733 0.077720 0.358957 O\n",
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"formula_full": "Nb4 Zn6 O16",
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},
{
"id": "jvasp-98503",
"created_at": "2022-09-04T14:38:18.084073Z",
"updated_at": "2022-09-04T14:38:18.084091Z",
"structure_string": "Nb4 Pd6 Se16\n1.0\n3.606989 0.000000 0.000000\n0.000000 10.770274 0.000000\n0.000000 -0.000000 15.330467\nNb Pd Se\n4 6 16\ndirect\n0.500000 0.786288 0.883615 Nb\n0.500000 0.213712 0.116385 Nb\n0.500000 0.286288 0.616386 Nb\n0.500000 0.713712 0.383615 Nb\n0.000000 0.878787 0.283628 Pd\n0.000000 0.378787 0.216373 Pd\n0.000000 0.121213 0.716373 Pd\n0.000000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.000000 0.621212 0.783628 Pd\n0.500000 0.751372 0.716466 Se\n0.500000 0.455213 0.116291 Se\n0.500000 0.544786 0.883709 Se\n0.500000 0.748628 0.216466 Se\n0.500000 0.251372 0.783534 Se\n0.500000 0.248628 0.283534 Se\n0.000000 0.543304 0.342677 Se\n0.000000 0.268779 0.490336 Se\n0.000000 0.043304 0.157323 Se\n0.000000 0.956696 0.842677 Se\n0.000000 0.731220 0.509664 Se\n0.500000 0.044786 0.616292 Se\n0.000000 0.231220 0.990336 Se\n0.000000 0.768779 0.009664 Se\n0.000000 0.456696 0.657323 Se\n0.500000 0.955213 0.383709 Se\n",
"nsites": 26,
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"elements": [
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],
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"density_atomic": 0.043656246542724715,
"volume": 595.561965560983,
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"spacegroup": 55
},
{
"id": "jvasp-57344",
"created_at": "2022-09-04T14:38:16.505532Z",
"updated_at": "2022-09-04T14:38:16.505556Z",
"structure_string": "Mn6 P4 O16\n1.0\n0.000000 5.272623 -0.020696\n6.690621 0.000000 0.000000\n0.000000 -4.437952 -8.896605\nMn P O\n6 4 16\ndirect\n0.781979 0.654270 0.874516 Mn\n0.218020 0.345730 0.125484 Mn\n0.781979 0.845730 0.374516 Mn\n0.500000 0.500000 0.500000 Mn\n0.218020 0.154270 0.625484 Mn\n0.500000 0.000000 0.000000 Mn\n0.843645 0.336255 0.305802 P\n0.843644 0.163745 0.805802 P\n0.156355 0.836255 0.194198 P\n0.156355 0.663745 0.694198 P\n0.131192 0.657225 0.089098 O\n0.737309 0.981733 0.863325 O\n0.262691 0.018267 0.136675 O\n0.737309 0.518267 0.363325 O\n0.370180 0.794491 0.359171 O\n0.629819 0.205509 0.640829 O\n0.143399 0.374371 0.315789 O\n0.262691 0.481733 0.636675 O\n0.868807 0.342775 0.910902 O\n0.370180 0.705509 0.859171 O\n0.629820 0.294491 0.140829 O\n0.131192 0.842775 0.589098 O\n0.856601 0.625629 0.684211 O\n0.856601 0.874371 0.184211 O\n0.143399 0.125629 0.815789 O\n0.868807 0.157225 0.410902 O\n",
"nsites": 26,
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"elements": [
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],
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"density": 3.7466481377069214,
"density_atomic": 0.08268112220668364,
"volume": 314.4611406580335,
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"formula_full": "Mn6 P4 O16",
"formula_reduced": "Mn3(PO4)2",
"formula_anonymous": "A2B3C8",
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"spacegroup": 14
},
{
"id": "jvasp-26131",
"created_at": "2022-09-04T14:37:39.433581Z",
"updated_at": "2022-09-04T14:37:39.433609Z",
"structure_string": "Ba3 Nb2 O8\n1.0\n5.656122 0.013032 5.693233\n2.355726 5.142222 5.693233\n0.020253 0.013032 8.025223\nBa Nb O\n3 2 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.800285 0.800284 0.800285 Ba\n0.199715 0.199715 0.199715 Ba\n0.405952 0.405952 0.405952 Nb\n0.594048 0.594047 0.594048 Nb\n0.267186 0.267185 0.770896 O\n0.770896 0.267185 0.267186 O\n0.267186 0.770895 0.267185 O\n0.732814 0.732814 0.229104 O\n0.229105 0.732814 0.732814 O\n0.732814 0.229104 0.732814 O\n0.319588 0.319588 0.319588 O\n0.680412 0.680411 0.680411 O\n",
"nsites": 13,
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],
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"volume": 232.33122700970094,
"volume_molar": 10.76254886150718,
"formula_full": "Ba3 Nb2 O8",
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"formula_anonymous": "A2B3C8",
"energy_above_hull": 2.5576688238461536,
"spacegroup": 166
}
]
}