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"results": [
{
"id": "jvasp-117088",
"created_at": "2022-09-04T14:38:46.531452Z",
"updated_at": "2022-09-04T14:38:46.531474Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n6.045864 0.000039 0.000117\n-0.000181 6.761349 -3.412003\n-0.000034 0.043316 8.490025\nLi Mn P O\n4 4 4 16\ndirect\n0.766607 0.259315 0.518604 Li\n0.266597 0.259369 0.518609 Li\n0.266597 0.740636 0.481398 Li\n0.766607 0.740683 0.481393 Li\n0.016605 0.315102 0.199959 Mn\n0.016581 0.684899 0.800043 Mn\n0.516610 0.115143 0.799979 Mn\n0.516591 0.884858 0.200023 Mn\n0.016649 0.917691 0.253545 P\n0.516651 0.335820 0.253502 P\n0.516641 0.664180 0.746500 P\n0.016657 0.082310 0.746456 P\n0.016604 0.150807 0.346868 O\n0.516600 0.196035 0.346844 O\n0.228781 0.847192 0.312675 O\n0.728802 0.465428 0.312633 O\n0.728780 0.534565 0.687360 O\n0.228801 0.152806 0.687330 O\n0.804464 0.847140 0.312570 O\n0.516774 0.211137 0.054962 O\n0.304447 0.534624 0.687465 O\n0.804484 0.152861 0.687425 O\n0.016796 0.843880 0.055006 O\n0.516789 0.788866 0.945041 O\n0.016600 0.849194 0.653134 O\n0.016784 0.156124 0.944995 O\n0.304469 0.465384 0.312547 O\n0.516600 0.803966 0.653157 O\n",
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"volume_molar": 7.483595058046465,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
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{
"id": "jvasp-53095",
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"structure_string": "Na2 Li2 Zn2 P4 O14\n1.0\n6.257908 0.000000 0.000000\n0.000000 6.515615 -3.359789\n-0.000000 -0.010910 7.330847\nNa Li Zn P O\n2 2 2 4 14\ndirect\n0.250000 0.254540 0.254541 Na\n0.750000 0.745459 0.745459 Na\n0.000000 0.212151 0.787849 Li\n0.500000 0.787848 0.212151 Li\n0.000000 0.785618 0.214381 Zn\n0.500000 0.214381 0.785619 Zn\n0.253836 0.576390 0.808400 P\n0.246164 0.808400 0.576390 P\n0.746165 0.191600 0.423610 P\n0.753836 0.423609 0.191600 P\n0.745718 0.657457 0.265349 O\n0.750000 0.409231 0.409232 O\n0.754283 0.265349 0.657458 O\n0.545762 0.319550 0.081732 O\n0.542906 0.078553 0.324710 O\n0.454238 0.918267 0.680450 O\n0.042905 0.921447 0.675290 O\n0.254283 0.734650 0.342542 O\n0.245718 0.342542 0.734651 O\n0.250000 0.590768 0.590768 O\n0.954239 0.081732 0.319550 O\n0.045762 0.680450 0.918268 O\n0.457095 0.675290 0.921447 O\n0.957095 0.324709 0.078553 O\n",
"nsites": 24,
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"elements": [
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],
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"density_atomic": 0.08035370517745846,
"volume": 298.67944417742535,
"volume_molar": 7.4945402289792415,
"formula_full": "Na2 Li2 Zn2 P4 O14",
"formula_reduced": "NaLiZnP2O7",
"formula_anonymous": "ABCD2E7",
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"spacegroup": 20
},
{
"id": "jvasp-71077",
"created_at": "2022-09-04T14:36:04.434730Z",
"updated_at": "2022-09-04T14:36:04.434755Z",
"structure_string": "Na1 Be2 V1\n1.0\n3.187576 -3.522023 0.000000\n3.187576 3.522023 0.000000\n0.000000 0.000000 2.271138\nNa Be V\n1 2 1\ndirect\n0.500000 0.000001 0.500000 Na\n0.000000 0.000000 0.000000 Be\n0.500001 0.500001 0.000000 Be\n0.000001 0.500000 0.500000 V\n",
"nsites": 4,
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"elements": [
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"V"
],
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"density": 2.994340480733945,
"density_atomic": 0.07843930478808171,
"volume": 50.99484258315062,
"volume_molar": 7.677453001744376,
"formula_full": "Na1 Be2 V1",
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},
{
"id": "jvasp-70526",
"created_at": "2022-09-04T14:35:55.463016Z",
"updated_at": "2022-09-04T14:35:55.463042Z",
"structure_string": "Mg1 Be2 Se1\n1.0\n-1.763901 1.763901 5.404159\n1.763901 -1.763901 5.404159\n1.763901 1.763901 -5.404159\nMg Be Se\n1 2 1\ndirect\n0.250000 0.750000 0.500000 Mg\n0.000000 0.000000 0.000000 Be\n0.500000 0.500000 0.000000 Be\n0.750000 0.250000 0.500000 Se\n",
"nsites": 4,
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"elements": [
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],
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"volume": 67.25684990083165,
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"formula_full": "Mg1 Be2 Se1",
"formula_reduced": "MgBe2Se",
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"spacegroup": 139
},
{
"id": "jvasp-1420",
"created_at": "2022-09-04T14:36:20.313327Z",
"updated_at": "2022-09-04T14:36:20.313348Z",
"structure_string": "Na2 Te1\n1.0\n4.454749 -0.000000 2.571951\n1.484916 4.199977 2.571951\n-0.000000 -0.000000 5.143901\nNa Te\n2 1\ndirect\n0.250000 0.250000 0.250000 Na\n0.750001 0.750001 0.749999 Na\n0.000000 0.000000 0.000000 Te\n",
"nsites": 3,
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"elements": [
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],
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"density": 2.994917574497954,
"density_atomic": 0.031171557467108278,
"volume": 96.24158187044556,
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"formula_full": "Na2 Te1",
"formula_reduced": "Na2Te",
"formula_anonymous": "AB2",
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"spacegroup": 225
},
{
"id": "jvasp-42384",
"created_at": "2022-09-04T14:37:28.853551Z",
"updated_at": "2022-09-04T14:37:28.853586Z",
"structure_string": "Li3 Mn2 P4 O14\n1.0\n4.924840 0.060859 -0.014370\n2.227712 6.669572 0.021676\n0.004012 0.110838 8.112020\nLi Mn P O\n3 2 4 14\ndirect\n0.167517 0.332922 0.145832 Li\n0.285406 0.905466 0.832064 Li\n0.823369 0.656896 0.635165 Li\n0.212867 0.277753 0.494395 Mn\n0.801344 0.730334 0.013873 Mn\n0.395803 0.474860 0.812234 P\n0.215367 0.920163 0.224002 P\n0.797036 0.089693 0.694017 P\n0.598323 0.516288 0.321472 P\n0.806888 0.461664 0.469693 O\n0.750780 0.489545 0.156585 O\n0.550115 0.631928 0.803023 O\n0.370453 0.927496 0.059867 O\n0.436100 0.755010 0.347071 O\n0.632937 0.253855 0.829116 O\n0.202775 0.496586 0.960911 O\n0.365207 0.415279 0.324898 O\n0.227879 0.479931 0.650768 O\n0.870409 0.886294 0.786613 O\n0.155106 0.120491 0.311668 O\n0.089385 0.119922 0.662418 O\n0.606199 0.105137 0.544349 O\n0.950611 0.860012 0.200282 O\n",
"nsites": 23,
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"elements": [
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"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.9950947724418855,
"density_atomic": 0.08668212617205537,
"volume": 265.3372848094115,
"volume_molar": 6.947384686949939,
"formula_full": "Li3 Mn2 P4 O14",
"formula_reduced": "Li3Mn2(P2O7)2",
"formula_anonymous": "A2B3C4D14",
"energy_above_hull": 3.0154784992503747,
"spacegroup": 1
},
{
"id": "jvasp-48236",
"created_at": "2022-09-04T14:36:17.761075Z",
"updated_at": "2022-09-04T14:36:17.761120Z",
"structure_string": "Li4 Fe2 Si4 O12\n1.0\n0.000000 5.350511 0.125396\n4.747829 0.000000 0.000000\n0.000000 -0.524988 -9.697320\nLi Fe Si O\n4 2 4 12\ndirect\n0.648924 0.198018 0.336252 Li\n0.839763 0.699196 0.487896 Li\n0.160236 0.199195 0.512103 Li\n0.351075 0.698018 0.663747 Li\n0.731747 0.692685 0.137958 Fe\n0.268252 0.192685 0.862041 Fe\n0.115056 0.208498 0.177917 Si\n0.306767 0.706529 0.341667 Si\n0.693233 0.206529 0.658333 Si\n0.884944 0.708498 0.822083 Si\n0.871484 0.361688 0.786415 O\n0.721346 0.855048 0.681095 O\n0.400220 0.288683 0.673328 O\n0.803415 0.290156 0.513866 O\n0.196585 0.790157 0.486134 O\n0.259774 0.297025 0.046476 O\n0.278653 0.355048 0.318904 O\n0.128515 0.861688 0.213585 O\n0.825302 0.298178 0.184768 O\n0.174698 0.798178 0.815232 O\n0.599779 0.788683 0.326672 O\n0.740226 0.797025 0.953524 O\n",
"nsites": 22,
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"elements": [
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"O"
],
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"density": 2.9952615511610685,
"density_atomic": 0.08941945064127596,
"volume": 246.0314824372765,
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"formula_full": "Li4 Fe2 Si4 O12",
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},
{
"id": "jvasp-79507",
"created_at": "2022-09-04T14:37:14.653875Z",
"updated_at": "2022-09-04T14:37:14.653893Z",
"structure_string": "Na1 N3\n1.0\n3.303125 0.000000 0.000000\n0.000000 3.303125 0.000000\n-0.000000 0.000000 3.303125\nNa N\n1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500001 0.500001 N\n0.500001 0.500001 0.000000 N\n0.500001 0.000000 0.500001 N\n",
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],
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"density_atomic": 0.11099028443540788,
"volume": 36.03919046020508,
"volume_molar": 5.425826945695103,
"formula_full": "Na1 N3",
"formula_reduced": "NaN3",
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"spacegroup": 221
},
{
"id": "jvasp-31166",
"created_at": "2022-09-04T14:37:42.461062Z",
"updated_at": "2022-09-04T14:37:42.461090Z",
"structure_string": "Sn1 P2 S6\n1.0\n7.375856 -0.021330 -0.013967\n4.898380 5.514487 -0.013967\n4.898380 2.192200 5.060042\nSn P S\n1 2 6\ndirect\n0.666265 0.666265 0.666263 Sn\n0.275888 0.275888 0.275887 P\n0.391500 0.391500 0.391499 P\n0.249794 0.570297 0.922434 S\n0.922436 0.249794 0.570295 S\n0.570297 0.922436 0.249792 S\n0.740767 0.425499 0.091591 S\n0.091592 0.740767 0.425498 S\n0.425499 0.091592 0.740766 S\n",
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"density_atomic": 0.043521205815704185,
"volume": 206.79574086507597,
"volume_molar": 13.837256222866351,
"formula_full": "Sn1 P2 S6",
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"formula_anonymous": "AB2C6",
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"spacegroup": 146
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{
"id": "jvasp-29908",
"created_at": "2022-09-04T14:36:49.299623Z",
"updated_at": "2022-09-04T14:36:49.299646Z",
"structure_string": "Zr1 P2 H2 O6\n1.0\n5.461459 -0.000009 -0.000029\n-2.730737 4.729764 0.000084\n-0.000018 0.000066 5.390100\nZr P H O\n1 2 2 6\ndirect\n0.000000 0.000000 0.000000 Zr\n0.666669 0.333347 0.695685 P\n0.333330 0.666652 0.304314 P\n0.666664 0.333353 0.435592 H\n0.333336 0.666647 0.564407 H\n0.359966 0.141533 0.779696 O\n0.781572 0.640053 0.779682 O\n0.858479 0.218448 0.779678 O\n0.640033 0.858467 0.220303 O\n0.218427 0.359947 0.220317 O\n0.141521 0.781552 0.220321 O\n",
"nsites": 11,
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],
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"formula_full": "Zr1 P2 H2 O6",
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{
"id": "jvasp-29284",
"created_at": "2022-09-04T14:38:00.038551Z",
"updated_at": "2022-09-04T14:38:00.038577Z",
"structure_string": "Sn1 P2 S6\n1.0\n7.375764 -0.021281 -0.013935\n4.898355 5.514385 -0.013935\n4.898355 2.192189 5.059936\nSn P S\n1 2 6\ndirect\n0.666253 0.666254 0.666256 Sn\n0.275894 0.275895 0.275896 P\n0.391504 0.391505 0.391506 P\n0.249762 0.570309 0.922451 S\n0.922449 0.249762 0.570311 S\n0.570309 0.922450 0.249763 S\n0.740773 0.425501 0.091585 S\n0.091584 0.740774 0.425502 S\n0.425500 0.091584 0.740775 S\n",
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},
{
"id": "jvasp-98452",
"created_at": "2022-09-04T14:35:58.244533Z",
"updated_at": "2022-09-04T14:35:58.244560Z",
"structure_string": "K4 Ca6 Si6 O20\n1.0\n5.614562 -0.008099 0.914377\n0.078281 7.381389 0.485562\n-0.020387 -0.005585 11.835851\nK Ca Si O\n4 6 6 20\ndirect\n0.721145 0.961127 0.627268 K\n0.278854 0.038874 0.372732 K\n0.171914 0.951215 0.857857 K\n0.828085 0.048786 0.142143 K\n0.212345 0.244554 0.627955 Ca\n0.787654 0.755447 0.372045 Ca\n0.183447 0.479181 0.862465 Ca\n0.816552 0.520820 0.137535 Ca\n0.736134 0.498560 0.651503 Ca\n0.263865 0.501441 0.348497 Ca\n0.644456 0.746624 0.908842 Si\n0.355543 0.253376 0.091158 Si\n0.335101 0.804894 0.146661 Si\n0.664899 0.195106 0.853339 Si\n0.755438 0.269150 0.418196 Si\n0.244561 0.730851 0.581804 Si\n0.451522 0.344421 0.194586 O\n0.548477 0.655580 0.805414 O\n0.673059 0.970124 0.874804 O\n0.326940 0.029877 0.125196 O\n0.419045 0.726867 0.018292 O\n0.580954 0.273133 0.981708 O\n0.527571 0.745320 0.231180 O\n0.472428 0.254681 0.768820 O\n0.072277 0.735934 0.200615 O\n0.787880 0.065551 0.369125 O\n0.094851 0.718276 0.472933 O\n0.905148 0.281725 0.527067 O\n0.867855 0.432080 0.323376 O\n0.132144 0.567920 0.676624 O\n0.529790 0.691094 0.536124 O\n0.470209 0.308906 0.463876 O\n0.112848 0.327186 0.049410 O\n0.212119 0.934449 0.630875 O\n0.927722 0.264066 0.799385 O\n0.887151 0.672815 0.950590 O\n",
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"volume": 490.6763332309997,
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"formula_full": "K4 Ca6 Si6 O20",
"formula_reduced": "K2Ca3Si3O10",
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}
]
}