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{
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{
"id": "jvasp-87093",
"created_at": "2022-09-04T14:35:53.350901Z",
"updated_at": "2022-09-04T14:35:53.350936Z",
"structure_string": "Ca2 Pt3 O8\n1.0\n5.418836 -0.032163 3.158401\n1.799563 5.111397 3.158401\n-0.045709 -0.032163 6.271937\nCa Pt O\n2 3 8\ndirect\n0.855356 0.855358 0.855356 Ca\n0.144643 0.144644 0.144644 Ca\n0.500000 0.000001 0.500000 Pt\n-0.000001 0.500001 0.500000 Pt\n0.500000 0.500001 -0.000000 Pt\n0.603799 0.603800 0.603799 O\n0.396200 0.396201 0.396200 O\n0.112860 0.112861 0.559704 O\n0.112860 0.559704 0.112860 O\n0.559704 0.112861 0.112860 O\n0.887140 0.440298 0.887139 O\n0.887139 0.887141 0.440296 O\n0.440296 0.887141 0.887140 O\n",
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{
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"structure_string": "P4 Pb6 O16\n1.0\n5.521490 0.000000 0.000000\n-2.760745 6.759805 -1.579915\n0.000000 -0.014350 9.548499\nP Pb O\n4 6 16\ndirect\n0.356322 0.212646 0.452049 P\n0.643676 0.787353 0.547951 P\n0.856322 0.212646 0.952049 P\n0.143676 0.787353 0.047951 P\n0.250000 -0.000000 0.750000 Pb\n0.433927 0.367854 0.144978 Pb\n0.750000 -0.000000 0.250000 Pb\n0.066072 0.632145 0.355022 Pb\n0.933927 0.367854 0.644978 Pb\n0.566072 0.632145 0.855022 Pb\n0.741979 0.983962 0.914318 O\n0.895608 0.291217 0.118809 O\n0.258019 0.016038 0.085683 O\n0.834846 0.709261 0.612017 O\n0.604390 0.708783 0.381192 O\n0.165152 0.290738 0.387983 O\n0.395608 0.291217 0.618809 O\n0.125584 0.290738 0.887983 O\n0.334846 0.709261 0.112017 O\n0.374414 0.709261 0.612017 O\n0.665152 0.290738 0.887983 O\n0.758019 0.016038 0.585683 O\n0.625584 0.290738 0.387983 O\n0.874414 0.709261 0.112017 O\n0.104390 0.708783 0.881192 O\n0.241979 0.983962 0.414318 O\n",
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"spacegroup": 166
},
{
"id": "jvasp-11233",
"created_at": "2022-09-04T14:38:02.509845Z",
"updated_at": "2022-09-04T14:38:02.509866Z",
"structure_string": "Mg2 V3 O8\n1.0\n4.566973 -0.046204 -1.512195\n-0.843268 5.011850 -2.699884\n-0.110809 -0.073183 6.032191\nMg V O\n2 3 8\ndirect\n0.665762 0.733389 0.466774 Mg\n0.334236 0.266614 0.533227 Mg\n0.499999 0.999999 0.000001 V\n0.999998 0.710499 0.000001 V\n0.999998 0.289503 0.000001 V\n0.083084 0.385160 0.770321 O\n0.916915 0.614841 0.229681 O\n0.090660 0.895940 0.791880 O\n0.909339 0.104060 0.208121 O\n0.399847 0.346512 0.230356 O\n0.399847 0.883844 0.230357 O\n0.600153 0.116156 0.769645 O\n0.600152 0.653489 0.769645 O\n",
"nsites": 13,
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],
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"density_atomic": 0.0955978161729379,
"volume": 135.98636998655704,
"volume_molar": 6.299454319234506,
"formula_full": "Mg2 V3 O8",
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"formula_anonymous": "A2B3C8",
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"spacegroup": 12
},
{
"id": "jvasp-29344",
"created_at": "2022-09-04T14:37:52.283392Z",
"updated_at": "2022-09-04T14:37:52.283410Z",
"structure_string": "P4 Pb6 O16\n1.0\n5.744845 -0.000000 -0.000000\n-2.872422 6.742880 -1.544636\n-0.000000 0.028031 9.462418\nP Pb O\n4 6 16\ndirect\n0.644224 0.793852 0.552214 P\n0.850372 0.206148 0.947786 P\n0.149629 0.793852 0.052214 P\n0.355777 0.206148 0.447786 P\n0.624524 0.631619 0.850326 Pb\n0.712483 -0.000000 0.250000 Pb\n0.375477 0.368380 0.149674 Pb\n0.007096 0.631619 0.350326 Pb\n0.287517 -0.000000 0.750000 Pb\n-0.007096 0.368380 0.649674 Pb\n0.166383 0.270093 0.372658 O\n0.079970 0.711760 0.885195 O\n0.368210 0.288240 0.614805 O\n0.103710 0.270092 0.872658 O\n0.833618 0.729907 0.627342 O\n0.896291 0.729907 0.127342 O\n0.675208 0.294693 0.889750 O\n0.736544 0.021768 0.582544 O\n0.324793 0.705307 0.110250 O\n0.619486 0.294693 0.389750 O\n0.714777 0.978232 0.917455 O\n0.631791 0.711760 0.385195 O\n0.285224 0.021768 0.082544 O\n0.263457 0.978232 0.417455 O\n0.380515 0.705307 0.610250 O\n0.920031 0.288240 0.114805 O\n",
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],
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"formula_full": "P4 Pb6 O16",
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"spacegroup": 15
},
{
"id": "jvasp-30324",
"created_at": "2022-09-04T14:37:53.258103Z",
"updated_at": "2022-09-04T14:37:53.258125Z",
"structure_string": "Mg2 Mn3 O8\n1.0\n5.206096 2.753919 -0.077182\n-5.206096 2.753919 0.077182\n-1.643293 0.000000 4.553029\nMg Mn O\n2 3 8\ndirect\n0.267479 0.732521 0.336932 Mg\n0.732521 0.267479 0.663068 Mg\n0.000000 -0.000000 0.500000 Mn\n0.281115 0.281115 0.000000 Mn\n0.718886 0.718886 -0.000000 Mn\n0.099630 0.900370 0.913924 O\n0.122653 0.347144 0.597636 O\n0.652856 0.877348 0.597636 O\n0.380645 0.619355 0.065172 O\n0.619355 0.380645 0.934828 O\n0.347144 0.122652 0.402364 O\n0.877348 0.652856 0.402364 O\n0.900370 0.099630 0.086076 O\n",
"nsites": 13,
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"elements": [
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],
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"density": 4.365897382583755,
"density_atomic": 0.10011050829308536,
"volume": 129.85649780081988,
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"formula_full": "Mg2 Mn3 O8",
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"formula_anonymous": "A2B3C8",
"energy_above_hull": 2.694871371087533,
"spacegroup": 12
},
{
"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",
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"volume": 232.33122700970094,
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"formula_full": "Ba3 Nb2 O8",
"formula_reduced": "Ba3Nb2O8",
"formula_anonymous": "A2B3C8",
"energy_above_hull": 2.5576688238461536,
"spacegroup": 166
},
{
"id": "jvasp-57724",
"created_at": "2022-09-04T14:37:57.419953Z",
"updated_at": "2022-09-04T14:37:57.419986Z",
"structure_string": "Ca3 P2 O8\n1.0\n4.869789 -0.006378 4.932160\n2.020479 4.430864 4.932160\n-0.009932 -0.006378 6.931158\nCa P O\n3 2 8\ndirect\n0.000000 0.000000 0.000000 Ca\n0.202655 0.202655 0.202655 Ca\n0.797346 0.797343 0.797345 Ca\n0.404979 0.404978 0.404979 P\n0.595022 0.595021 0.595022 P\n0.727440 0.727438 0.246175 O\n0.727440 0.246174 0.727439 O\n0.246175 0.727438 0.727439 O\n0.753826 0.272561 0.272561 O\n0.272562 0.272561 0.753826 O\n0.322900 0.322899 0.322899 O\n0.677102 0.677100 0.677101 O\n0.272562 0.753825 0.272561 O\n",
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"density_atomic": 0.08669412305864448,
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"formula_full": "Ca3 P2 O8",
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{
"id": "jvasp-30661",
"created_at": "2022-09-04T14:37:39.627756Z",
"updated_at": "2022-09-04T14:37:39.627800Z",
"structure_string": "Mg2 Sb3 O8\n1.0\n5.500673 0.249378 -1.255128\n-0.922673 5.483781 -2.954114\n0.150866 -0.359857 5.995848\nMg Sb O\n2 3 8\ndirect\n0.585505 0.706020 0.412040 Mg\n0.414496 0.293981 0.587962 Mg\n0.499998 0.000000 0.000002 Sb\n-0.000000 0.741523 -0.000000 Sb\n-0.000001 0.258476 -0.000001 Sb\n0.141173 0.401645 0.803290 O\n0.858827 0.598354 0.196711 O\n0.098642 0.893899 0.787799 O\n0.901359 0.106100 0.212202 O\n0.344913 0.372806 0.266811 O\n0.344913 0.894005 0.266812 O\n0.655088 0.105995 0.733187 O\n0.655088 0.627191 0.733187 O\n",
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"spacegroup": 12
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{
"id": "jvasp-11693",
"created_at": "2022-09-04T14:38:12.454877Z",
"updated_at": "2022-09-04T14:38:12.454907Z",
"structure_string": "Mn3 Cd2 O8\n1.0\n4.753018 0.004134 -1.455356\n-0.852447 5.081865 -2.769558\n0.008454 0.003174 6.181549\nMn Cd O\n3 2 8\ndirect\n0.500000 0.999998 -0.000001 Mn\n-0.000002 0.741188 0.999998 Mn\n0.000001 0.258813 0.000001 Mn\n0.662698 0.721029 0.442059 Cd\n0.337301 0.278968 0.557939 Cd\n0.046095 0.396617 0.793235 O\n0.953905 0.603380 0.206764 O\n0.097746 0.902799 0.805600 O\n0.902251 0.097199 0.194397 O\n0.389926 0.324499 0.204333 O\n0.389926 0.879831 0.204332 O\n0.610074 0.120164 0.795666 O\n0.610073 0.675500 0.795665 O\n",
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{
"id": "jvasp-117299",
"created_at": "2022-09-04T14:38:26.282385Z",
"updated_at": "2022-09-04T14:38:26.282415Z",
"structure_string": "V6 P4 O16\n1.0\n4.795312 -0.001271 0.001133\n0.002797 10.469248 -0.232397\n-0.001441 -0.054672 6.004214\nV P O\n6 4 16\ndirect\n0.989330 0.274638 0.245699 V\n0.010670 0.725364 0.754303 V\n0.489329 0.225364 0.754309 V\n0.500001 0.500002 0.500003 V\n0.000000 -0.000000 0.499997 V\n0.510672 0.774635 0.245686 V\n0.924946 0.404637 0.751680 P\n0.575053 0.904634 0.751667 P\n0.075057 0.595365 0.248322 P\n0.424946 0.095366 0.248327 P\n0.755852 0.602119 0.268891 O\n0.267957 0.161882 0.459475 O\n0.232046 0.661884 0.459470 O\n0.244150 0.397881 0.731107 O\n0.255848 0.897880 0.731097 O\n0.744149 0.102123 0.268893 O\n0.686174 0.043663 0.744932 O\n0.694135 0.829356 0.947565 O\n0.186178 0.456336 0.255068 O\n0.313835 0.956337 0.255067 O\n0.805857 0.329362 0.947582 O\n0.732043 0.838117 0.540519 O\n0.305854 0.170640 0.052429 O\n0.194144 0.670639 0.052420 O\n0.813827 0.543665 0.744937 O\n0.767954 0.338118 0.540531 O\n",
"nsites": 26,
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{
"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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"volume": 302.1075405531041,
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"formula_full": "Nb4 Zn6 O16",
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"formula_anonymous": "A2B3C8",
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{
"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",
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"formula_full": "Mn6 P4 O16",
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}
]
}