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{
"id": "jvasp-21587",
"created_at": "2022-09-04T14:37:51.863460Z",
"updated_at": "2022-09-04T14:37:51.863473Z",
"structure_string": "Sm2 Si4 Pt4\n1.0\n4.267398 0.000000 0.000000\n0.000000 4.267398 0.000000\n0.000000 0.000000 9.818840\nSm Si Pt\n2 4 4\ndirect\n0.500000 0.000000 0.745586 Sm\n0.000000 0.500000 0.254414 Sm\n0.500000 0.000000 0.131891 Si\n0.000000 0.000000 0.500000 Si\n0.000000 0.500000 0.868109 Si\n0.500000 0.500000 0.500000 Si\n0.000000 0.500000 0.621879 Pt\n0.500000 0.500000 0.000000 Pt\n0.000000 0.000000 0.000000 Pt\n0.500000 0.000000 0.378121 Pt\n",
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{
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"structure_string": "Na1 Mn2 O4\n1.0\n1.531074 2.439775 -0.031303\n-3.964931 2.468510 -1.473845\n-0.013612 0.080355 5.765377\nNa Mn O\n1 2 4\ndirect\n0.500000 0.000003 0.500002 Na\n-0.000004 0.000009 0.000005 Mn\n0.500005 0.500003 0.000003 Mn\n0.499850 0.773561 0.816690 O\n-0.000097 0.268392 0.812073 O\n0.000097 0.731601 0.187925 O\n0.500146 0.226449 0.183318 O\n",
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"spacegroup": 10
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{
"id": "jvasp-57367",
"created_at": "2022-09-04T14:37:44.621084Z",
"updated_at": "2022-09-04T14:37:44.621106Z",
"structure_string": "Li2 Mo2 I2 O12\n1.0\n0.000000 5.455142 -0.010305\n5.312516 0.000000 0.000000\n0.000000 -2.634330 -8.572233\nLi Mo I O\n2 2 2 12\ndirect\n0.992366 0.685480 0.582446 Li\n0.007634 0.185480 0.417554 Li\n0.235843 0.386389 0.965417 Mo\n0.764157 0.886389 0.034583 Mo\n0.372094 0.621178 0.337311 I\n0.627905 0.121177 0.662689 I\n0.112265 0.534646 0.416420 O\n0.512358 0.677628 0.045101 O\n0.648006 0.515825 0.495749 O\n0.643852 0.836174 0.785937 O\n0.021699 0.667018 0.047415 O\n0.356147 0.336174 0.214063 O\n0.887735 0.034646 0.583580 O\n0.487641 0.177627 0.954899 O\n0.142797 0.519546 0.781018 O\n0.351994 0.015824 0.504252 O\n0.978300 0.167018 0.952585 O\n0.857202 0.019546 0.218983 O\n",
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],
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"density": 4.352649361734567,
"density_atomic": 0.07241360739292615,
"volume": 248.5720660528557,
"volume_molar": 8.31631094874619,
"formula_full": "Li2 Mo2 I2 O12",
"formula_reduced": "LiMoIO6",
"formula_anonymous": "ABCD6",
"energy_above_hull": 2.5667436861111117,
"spacegroup": 4
},
{
"id": "jvasp-85006",
"created_at": "2022-09-04T14:36:58.122719Z",
"updated_at": "2022-09-04T14:36:58.122730Z",
"structure_string": "Na2 Mn4 O8\n1.0\n4.861160 0.000000 -0.993175\n0.000000 5.713556 0.000000\n0.289904 0.000000 5.782512\nNa Mn O\n2 4 8\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Na\n-0.000000 0.000000 0.500000 Mn\n0.500000 0.752060 0.500000 Mn\n0.500000 0.247941 0.500000 Mn\n-0.000000 0.500000 0.500000 Mn\n0.200347 0.752614 0.682419 O\n0.799653 0.247387 0.317581 O\n0.799653 0.752614 0.317581 O\n0.200347 0.247387 0.682419 O\n0.696669 0.500000 0.673742 O\n0.303331 0.500000 0.326258 O\n0.697773 0.000000 0.673975 O\n0.302227 0.000000 0.326026 O\n",
"nsites": 14,
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"volume": 162.25151463033268,
"volume_molar": 6.9792961401933065,
"formula_full": "Na2 Mn4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 10
},
{
"id": "jvasp-109828",
"created_at": "2022-09-04T14:38:27.084260Z",
"updated_at": "2022-09-04T14:38:27.084272Z",
"structure_string": "Ti4 O6\n1.0\n2.996645 -0.000000 0.000000\n0.000000 4.997986 1.005764\n-0.000000 -0.041493 7.319593\nTi O\n4 6\ndirect\n0.750001 0.837404 0.655208 Ti\n0.750001 0.735348 0.024406 Ti\n0.250000 0.264653 0.975593 Ti\n0.250000 0.162598 0.344791 Ti\n0.250000 0.937614 0.844279 O\n0.250000 0.785195 0.498343 O\n0.750001 0.482674 0.831269 O\n0.250000 0.517327 0.168729 O\n0.750001 0.214806 0.501656 O\n0.750001 0.062387 0.155720 O\n",
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"volume": 109.75198979032956,
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"formula_full": "Ti4 O6",
"formula_reduced": "Ti2O3",
"formula_anonymous": "A2B3",
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"spacegroup": 11
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{
"id": "jvasp-114486",
"created_at": "2022-09-04T14:38:41.293246Z",
"updated_at": "2022-09-04T14:38:41.293275Z",
"structure_string": "B1 C1 F2\n1.0\n3.189268 0.000000 0.000000\n0.000000 3.189268 -0.000000\n0.000000 -0.000000 4.198843\nB C F\n1 1 2\ndirect\n0.500000 0.500000 0.350417 B\n0.000000 0.000000 0.340534 C\n0.000000 0.000000 0.657998 F\n0.500000 0.500000 0.661050 F\n",
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"elements": [
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"volume": 42.70823923351598,
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"formula_full": "B1 C1 F2",
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{
"id": "jvasp-118496",
"created_at": "2022-09-04T14:38:52.355290Z",
"updated_at": "2022-09-04T14:38:52.355316Z",
"structure_string": "Si1 H2 O1\n1.0\n2.668001 -1.651377 -0.017858\n2.668001 1.651377 -0.017858\n-1.692907 0.000000 4.716594\nSi H O\n1 2 1\ndirect\n0.733273 0.733273 0.744126 Si\n0.728681 0.728681 0.287372 H\n0.410975 0.410975 0.792494 H\n0.598134 0.598134 0.386004 O\n",
"nsites": 4,
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"volume": 41.46160313869502,
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"formula_full": "Si1 H2 O1",
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"spacegroup": 8
},
{
"id": "jvasp-115322",
"created_at": "2022-09-04T14:38:46.081287Z",
"updated_at": "2022-09-04T14:38:46.081302Z",
"structure_string": "Ti2 S1 O2\n1.0\n3.435385 -0.000000 0.000000\n-1.717693 2.975131 -0.000000\n-0.000000 -0.000000 6.058991\nTi S O\n2 1 2\ndirect\n0.666668 0.333333 0.788633 Ti\n0.333334 0.666666 0.211368 Ti\n0.000000 0.000000 0.500000 S\n0.666668 0.333333 0.133321 O\n0.333334 0.666666 0.866679 O\n",
"nsites": 5,
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"elements": [
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"density": 4.2848742175107555,
"density_atomic": 0.08073989656197389,
"volume": 61.927252980341976,
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"formula_full": "Ti2 S1 O2",
"formula_reduced": "Ti2SO2",
"formula_anonymous": "AB2C2",
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"spacegroup": 164
},
{
"id": "jvasp-21351",
"created_at": "2022-09-04T14:37:09.946127Z",
"updated_at": "2022-09-04T14:37:09.946149Z",
"structure_string": "Mn2 Zn2 Si4 O12\n1.0\n5.239972 0.149838 1.241348\n1.512562 6.649679 0.467137\n0.200862 -0.191731 6.829875\nMn Zn Si O\n2 2 4 12\ndirect\n0.250000 0.106587 0.893408 Mn\n0.749999 0.893410 0.106586 Mn\n0.749995 0.235550 0.764449 Zn\n0.249996 0.764449 0.235551 Zn\n0.223683 0.221428 0.387519 Si\n0.276317 0.612481 0.778575 Si\n0.723683 0.387519 0.221428 Si\n0.776318 0.778575 0.612481 Si\n0.657360 0.959895 0.787653 O\n0.842639 0.212350 0.040102 O\n0.618750 0.617215 0.146303 O\n0.881242 0.853706 0.382788 O\n0.381242 0.382787 0.853704 O\n0.033403 0.617588 0.670567 O\n0.966602 0.382418 0.329428 O\n0.533404 0.670567 0.617589 O\n0.342638 0.040102 0.212350 O\n0.466603 0.329428 0.382417 O\n0.118751 0.146302 0.617214 O\n0.157361 0.787654 0.959894 O\n",
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"formula_full": "Mn2 Zn2 Si4 O12",
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{
"id": "jvasp-9459",
"created_at": "2022-09-04T14:38:06.315525Z",
"updated_at": "2022-09-04T14:38:06.315553Z",
"structure_string": "Ca2 Ti3 O8\n1.0\n4.845335 -0.011687 -1.535062\n-0.894743 5.317786 -2.864692\n-0.040130 -0.082863 6.366546\nCa Ti O\n2 3 8\ndirect\n0.661873 0.725511 0.451020 Ca\n0.338126 0.274491 0.548981 Ca\n0.500000 1.000000 0.000001 Ti\n0.999998 0.733976 0.000000 Ti\n0.999998 0.266024 -0.000000 Ti\n0.047898 0.395640 0.791280 O\n0.952102 0.604360 0.208722 O\n0.093983 0.899987 0.799974 O\n0.906017 0.100013 0.200027 O\n0.394094 0.324806 0.208577 O\n0.394095 0.883770 0.208578 O\n0.605906 0.116230 0.791424 O\n0.605906 0.675194 0.791424 O\n",
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},
{
"id": "jvasp-74295",
"created_at": "2022-09-04T14:36:01.167019Z",
"updated_at": "2022-09-04T14:36:01.167038Z",
"structure_string": "Be2 Si1 P1\n1.0\n-1.671539 1.671539 4.310820\n1.671539 -1.671539 4.310820\n1.671539 1.671539 -4.310820\nBe Si P\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.250000 0.750000 0.500000 Be\n0.750000 0.250000 0.500000 Si\n0.500000 0.500000 0.000000 P\n",
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{
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"created_at": "2022-09-04T14:37:02.543697Z",
"updated_at": "2022-09-04T14:37:02.543726Z",
"structure_string": "Li6 Ti2 P4 O16\n1.0\n0.000000 4.936397 0.009271\n8.902324 0.000000 0.000000\n0.000000 -4.423147 -6.323300\nLi Ti P O\n6 2 4 16\ndirect\n0.319639 0.137147 0.310627 Li\n0.000000 0.500000 0.000000 Li\n0.680362 0.637147 0.189374 Li\n-0.000000 0.000000 0.500000 Li\n0.319639 0.362853 0.810627 Li\n0.680361 0.862853 0.689374 Li\n0.500000 0.500000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.189905 0.817959 0.216828 P\n0.810095 0.317959 0.283172 P\n0.189905 0.682041 0.716828 P\n0.810095 0.182041 0.783172 P\n0.476439 0.646451 0.691272 O\n0.853519 0.867204 0.012015 O\n0.523561 0.146451 0.808728 O\n0.146481 0.367204 0.487985 O\n0.745565 0.401734 0.091266 O\n0.832861 0.144833 0.256796 O\n0.167139 0.855167 0.743204 O\n0.745564 0.098266 0.591266 O\n0.853519 0.632796 0.512015 O\n0.476439 0.853549 0.191272 O\n0.146481 0.132796 0.987985 O\n0.523561 0.353549 0.308728 O\n0.254436 0.901734 0.408734 O\n0.832861 0.355167 0.756796 O\n0.254436 0.598266 0.908734 O\n0.167139 0.644833 0.243204 O\n",
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"formula_full": "Li6 Ti2 P4 O16",
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}