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{
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{
"id": "mp-1040874",
"created_at": "2022-09-04T14:42:14.476678Z",
"structure_string": "Ca2 Ti8 O18\n1.0\n8.521099 0.000000 0.000000\n0.000000 8.521099 0.000000\n0.000000 0.000000 5.231178\nCa Ti O\n2 8 18\ndirect\n0.000000 0.500000 0.133454 Ca\n0.500000 0.000000 0.866546 Ca\n0.089885 0.782875 0.619824 Ti\n0.217125 0.089885 0.380176 Ti\n0.717125 0.589885 0.619824 Ti\n0.589885 0.282875 0.380176 Ti\n0.910115 0.217125 0.619824 Ti\n0.282875 0.410115 0.619824 Ti\n0.410115 0.717125 0.380176 Ti\n0.782875 0.910115 0.380176 Ti\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.740505 0.930529 0.069571 O\n0.430529 0.759495 0.069571 O\n0.569471 0.240505 0.069571 O\n0.259495 0.069471 0.069571 O\n0.759495 0.569471 0.930429 O\n0.069471 0.740505 0.930429 O\n0.930529 0.259495 0.930429 O\n0.240505 0.430529 0.930429 O\n0.106113 0.293911 0.463546 O\n0.793911 0.393887 0.463546 O\n0.206089 0.606113 0.463546 O\n0.893887 0.706089 0.463546 O\n0.606113 0.793911 0.536454 O\n0.706089 0.106113 0.536454 O\n0.293911 0.893887 0.536454 O\n0.393887 0.206089 0.536454 O\n",
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{
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"structure_string": "Li8 Fe4 Si4 O16\n1.0\n5.159561 0.000000 0.000000\n0.000000 6.287923 0.000000\n0.000000 0.000000 11.005898\nLi Fe Si O\n8 4 4 16\ndirect\n0.287318 0.867983 0.073809 Li\n0.688714 0.119678 0.161168 Li\n0.188714 0.619678 0.338832 Li\n0.787318 0.367983 0.426191 Li\n0.212682 0.867983 0.573809 Li\n0.811286 0.119678 0.661168 Li\n0.311286 0.619678 0.838832 Li\n0.712682 0.367983 0.926191 Li\n0.689759 0.618311 0.166593 Fe\n0.189759 0.118311 0.333407 Fe\n0.810241 0.618311 0.666593 Fe\n0.310241 0.118311 0.833407 Fe\n0.190864 0.367963 0.088287 Si\n0.690864 0.867963 0.411713 Si\n0.309136 0.367963 0.588287 Si\n0.809136 0.867963 0.911713 Si\n0.696869 0.868219 0.051612 O\n0.870475 0.366073 0.088471 O\n0.288610 0.584093 0.162266 O\n0.294095 0.149497 0.158519 O\n0.794095 0.649497 0.341481 O\n0.788610 0.084093 0.337734 O\n0.370475 0.866073 0.411529 O\n0.196869 0.368219 0.448388 O\n0.803131 0.868219 0.551612 O\n0.629525 0.366073 0.588471 O\n0.211390 0.584093 0.662266 O\n0.205905 0.149497 0.658519 O\n0.705905 0.649497 0.841481 O\n0.711390 0.084093 0.837734 O\n0.129525 0.866073 0.911529 O\n0.303131 0.368219 0.948388 O\n",
"nsites": 32,
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"elements": [
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"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 3.0100191965323493,
"density_atomic": 0.08961991518741602,
"volume": 357.06349345545107,
"volume_molar": 6.719645680768953,
"formula_full": "Li8 Fe4 Si4 O16",
"formula_reduced": "Li2FeSiO4",
"formula_anonymous": "ABC2D4",
"energy": -231.77187433,
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"spacegroup": 33
},
{
"id": "mp-16587",
"created_at": "2022-09-04T14:40:02.279722Z",
"structure_string": "Dy16 Si8 S12 O28\n1.0\n-5.867549 5.867549 6.847083\n5.867549 -5.867549 6.847083\n5.867549 5.867549 -6.847083\nDy Si S O\n16 8 12 28\ndirect\n0.422198 0.922198 0.844395 Dy\n0.672198 0.327802 0.000000 Dy\n0.327802 0.672198 0.000000 Dy\n0.077802 0.577802 0.155605 Dy\n0.327802 0.327802 0.655605 Dy\n0.077802 0.922198 0.500000 Dy\n0.422198 0.577802 0.500000 Dy\n0.672198 0.672198 0.344395 Dy\n0.033384 0.797662 0.764278 Dy\n0.033384 0.269106 0.235722 Dy\n0.202338 0.966616 0.235722 Dy\n0.019106 0.283384 0.735722 Dy\n0.547662 0.283384 0.264278 Dy\n0.716616 0.980894 0.264278 Dy\n0.716616 0.452338 0.735722 Dy\n0.730894 0.966616 0.764278 Dy\n0.278952 0.404008 0.125055 Si\n0.278952 0.153897 0.874945 Si\n0.595992 0.721048 0.874945 Si\n0.903897 0.528952 0.374945 Si\n0.154008 0.528952 0.625055 Si\n0.471048 0.096103 0.625055 Si\n0.471048 0.845992 0.374945 Si\n0.846103 0.721048 0.125055 Si\n0.500000 0.500000 0.000000 S\n0.250000 0.750000 0.500000 S\n0.750000 0.250000 0.500000 S\n0.000000 0.000000 0.000000 S\n0.875000 0.978733 0.603733 S\n0.728733 0.625000 0.603733 S\n0.021267 0.125000 0.396267 S\n0.375000 0.271267 0.396267 S\n0.875000 0.271267 0.896267 S\n0.021267 0.625000 0.896267 S\n0.728733 0.125000 0.103733 S\n0.375000 0.978733 0.103733 S\n0.774300 0.774300 0.000000 O\n0.524300 0.024300 0.500000 O\n0.975700 0.475700 0.500000 O\n0.225700 0.225700 0.000000 O\n0.200824 0.968267 0.767443 O\n0.200824 0.433382 0.232557 O\n0.031733 0.799176 0.232557 O\n0.183382 0.450824 0.732557 O\n0.718267 0.450824 0.267443 O\n0.549176 0.816618 0.267443 O\n0.549176 0.281733 0.732557 O\n0.566618 0.799176 0.767443 O\n0.293282 0.057935 0.517920 O\n0.540015 0.775362 0.482080 O\n0.942065 0.706718 0.482080 O\n0.525362 0.543282 0.735347 O\n0.807935 0.790015 0.264653 O\n0.456718 0.474638 0.264653 O\n0.209985 0.192065 0.735347 O\n0.224638 0.459985 0.517920 O\n0.456718 0.192065 0.982080 O\n0.209985 0.474638 0.017920 O\n0.807935 0.543282 0.017920 O\n0.224638 0.706718 0.764653 O\n0.942065 0.459985 0.235347 O\n0.293282 0.775362 0.235347 O\n0.540015 0.057935 0.764653 O\n0.525362 0.790015 0.982080 O\n",
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"elements": [
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"density": 6.440923319262928,
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"volume": 942.9290892911594,
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"formula_full": "Dy16 Si8 S12 O28",
"formula_reduced": "Dy4Si2S3O7",
"formula_anonymous": "A2B3C4D7",
"energy": -514.2485003200001,
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"updated_at": "2021-11-28T01:34:43.838000Z",
"spacegroup": 141
},
{
"id": "mp-761041",
"created_at": "2022-09-04T14:44:17.882146Z",
"structure_string": "Ti4 P8 O28\n1.0\n8.007161 0.000000 0.000000\n0.000000 7.418590 0.000000\n0.000000 3.449182 8.925501\nTi P O\n4 8 28\ndirect\n0.512820 0.733320 0.748557 Ti\n0.987180 0.733320 0.248557 Ti\n0.012820 0.266680 0.751443 Ti\n0.487180 0.266680 0.251443 Ti\n0.755325 0.933670 0.949038 P\n0.744675 0.933670 0.449038 P\n0.207796 0.677273 0.546841 P\n0.707796 0.322727 0.953159 P\n0.292204 0.677273 0.046841 P\n0.792204 0.322727 0.453159 P\n0.255325 0.066330 0.550962 P\n0.244675 0.066330 0.050962 P\n0.911668 0.008585 0.853930 O\n0.636999 0.823384 0.884499 O\n0.588332 0.008585 0.353930 O\n0.147777 0.882737 0.551780 O\n0.310428 0.687586 0.885352 O\n0.701661 0.811137 0.611718 O\n0.863001 0.823384 0.384499 O\n0.387327 0.648954 0.606179 O\n0.352223 0.882737 0.051780 O\n0.189572 0.687586 0.385352 O\n0.589617 0.472885 0.847615 O\n0.798339 0.811137 0.111718 O\n0.089617 0.527115 0.652385 O\n0.887326 0.351046 0.893821 O\n0.112673 0.648954 0.106179 O\n0.910383 0.472885 0.347615 O\n0.201661 0.188863 0.888282 O\n0.410383 0.527115 0.152385 O\n0.810428 0.312414 0.614648 O\n0.647777 0.117263 0.948220 O\n0.612673 0.351046 0.393821 O\n0.136999 0.176616 0.615501 O\n0.298339 0.188863 0.388282 O\n0.689572 0.312414 0.114648 O\n0.852223 0.117263 0.448220 O\n0.411668 0.991415 0.646070 O\n0.363001 0.176616 0.115501 O\n0.088332 0.991415 0.146070 O\n",
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"formula_full": "Ti4 P8 O28",
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{
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"structure_string": "K4 Gd4 C4 O12 F8\n1.0\n0.000000 5.663581 11.040599\n3.532622 0.000000 11.040599\n3.532622 5.663581 0.000000\nK Gd C O F\n4 4 4 12 8\ndirect\n0.950096 0.963305 0.792156 K\n0.795150 0.787485 0.952027 K\n0.200037 0.211507 0.045165 K\n0.035304 0.050982 0.212289 K\n0.552938 0.200095 0.559366 Gd\n0.802704 0.450230 0.809215 Gd\n0.186551 0.560021 0.199129 Gd\n0.441024 0.805213 0.439944 Gd\n0.754334 0.740868 0.503656 C\n0.502838 0.498652 0.745812 C\n0.249000 0.254270 0.493553 C\n0.497596 0.495141 0.259971 C\n0.311735 0.313781 0.430376 O\n0.686788 0.688735 0.555238 O\n0.065938 0.380070 0.679146 O\n0.680276 0.374293 0.063862 O\n0.629457 0.316442 0.611694 O\n0.430453 0.443390 0.320008 O\n0.379996 0.070591 0.372081 O\n0.373551 0.676301 0.383407 O\n0.930632 0.617023 0.317193 O\n0.307225 0.638761 0.942397 O\n0.565020 0.562854 0.690865 O\n0.610649 0.943796 0.632043 O\n0.184925 0.529179 0.857143 F\n0.523139 0.192957 0.940527 F\n0.848211 0.931087 0.187094 F\n0.806919 0.478399 0.154312 F\n0.927903 0.857582 0.525578 F\n0.074327 0.147138 0.468797 F\n0.473207 0.805448 0.072842 F\n0.143575 0.074528 0.816780 F\n",
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{
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"structure_string": "K3 Nb1 O8\n1.0\n-3.461188 3.461188 4.026795\n3.461188 -3.461188 4.026795\n3.461188 3.461188 -4.026795\nK Nb O\n3 1 8\ndirect\n0.250000 0.750000 0.500000 K\n0.750000 0.250000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Nb\n0.808147 0.808147 0.574342 O\n0.191853 0.766195 0.000000 O\n0.766195 0.191853 0.000000 O\n0.233805 0.233805 0.425658 O\n0.327848 0.327848 0.282959 O\n0.672152 0.955111 0.000000 O\n0.955111 0.672152 0.000000 O\n0.044889 0.044889 0.717041 O\n",
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"volume": 192.96115530326463,
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"energy": -73.30889988,
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{
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"band_gap": 2.6114,
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"is_magnetic": false,
"total_magnetization": 0.0013357,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.662000Z",
"spacegroup": 156
}
]
}