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{
"id": "mp-8774",
"created_at": "2022-09-04T14:42:17.347832Z",
"structure_string": "Rb6 C2 O6 F2\n1.0\n6.219625 -3.994369 0.000000\n6.219625 3.994369 0.000000\n3.654361 0.000000 6.425291\nRb C O F\n6 2 6 2\ndirect\n0.329229 0.750000 0.170771 Rb\n0.170771 0.329229 0.750000 Rb\n0.750000 0.170771 0.329229 Rb\n0.670771 0.250000 0.829229 Rb\n0.829229 0.670771 0.250000 Rb\n0.250000 0.829229 0.670771 Rb\n0.250000 0.250000 0.250000 C\n0.750000 0.750000 0.750000 C\n0.914020 0.750000 0.585980 O\n0.585980 0.914020 0.750000 O\n0.750000 0.585980 0.914020 O\n0.085980 0.250000 0.414020 O\n0.250000 0.414020 0.085980 O\n0.414020 0.085980 0.250000 O\n0.000000 0.000000 0.000000 F\n0.500000 0.500000 0.500000 F\n",
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{
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"structure_string": "Ba4 Mg4 Sb4 F28\n1.0\n10.724732 0.000000 0.000000\n0.000000 5.824036 0.000000\n0.000000 0.910515 9.931216\nBa Mg Sb F\n4 4 4 28\ndirect\n0.339581 0.736189 0.476390 Ba\n0.839581 0.263811 0.023610 Ba\n0.660419 0.263811 0.523610 Ba\n0.160419 0.736189 0.976390 Ba\n0.366260 0.301938 0.802749 Mg\n0.866260 0.698062 0.697251 Mg\n0.133740 0.301938 0.302749 Mg\n0.633740 0.698062 0.197251 Mg\n0.588543 0.794494 0.844465 Sb\n0.411457 0.205506 0.155535 Sb\n0.911457 0.794494 0.344465 Sb\n0.088543 0.205506 0.655535 Sb\n0.476246 0.867365 0.136966 F\n0.116124 0.578649 0.402395 F\n0.710754 0.525598 0.769525 F\n0.289246 0.474402 0.230475 F\n0.467109 0.111530 0.355631 F\n0.791800 0.850169 0.524231 F\n0.751664 0.966106 0.770717 F\n0.967109 0.888470 0.144369 F\n0.383876 0.578649 0.902395 F\n0.210754 0.474402 0.730475 F\n0.023754 0.867365 0.636966 F\n0.523754 0.132635 0.863034 F\n0.251664 0.033894 0.729283 F\n0.950110 0.595493 0.865466 F\n0.532891 0.888470 0.644369 F\n0.032891 0.111530 0.855631 F\n0.248336 0.033894 0.229283 F\n0.976246 0.132635 0.363034 F\n0.450110 0.404507 0.634534 F\n0.883876 0.421351 0.597605 F\n0.049890 0.404507 0.134534 F\n0.748336 0.966106 0.270717 F\n0.549890 0.595493 0.365466 F\n0.291800 0.149831 0.975769 F\n0.208200 0.149831 0.475769 F\n0.708200 0.850169 0.024231 F\n0.616124 0.421351 0.097605 F\n0.789246 0.525598 0.269525 F\n",
"nsites": 40,
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"elements": [
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],
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"density": 4.458480591961879,
"density_atomic": 0.06448327171996385,
"volume": 620.3159196653495,
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"formula_full": "Ba4 Mg4 Sb4 F28",
"formula_reduced": "BaMgSbF7",
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"spacegroup": 14
},
{
"id": "mp-675022",
"created_at": "2022-09-04T14:42:21.433332Z",
"structure_string": "Cs1 Pb1 Cl3\n1.0\n4.073854 -4.032806 0.000000\n4.073854 4.032806 0.000000\n0.081682 0.000000 5.731765\nCs Pb Cl\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Pb\n0.966938 0.500000 0.033062 Cl\n0.500000 0.033062 0.966938 Cl\n0.033062 0.966938 0.500000 Cl\n",
"nsites": 5,
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"elements": [
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"density": 3.936450729324876,
"density_atomic": 0.026548429885187134,
"volume": 188.3350549024288,
"volume_molar": 22.683604213295084,
"formula_full": "Cs1 Pb1 Cl3",
"formula_reduced": "CsPbCl3",
"formula_anonymous": "ABC3",
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"spacegroup": 155
},
{
"id": "mp-1078911",
"created_at": "2022-09-04T14:42:21.436506Z",
"structure_string": "Tm3 Sn3 Pd3\n1.0\n3.822437 -6.620656 0.000000\n3.822437 6.620656 0.000000\n0.000000 0.000000 3.815950\nTm Sn Pd\n3 3 3\ndirect\n0.000000 0.400559 0.500000 Tm\n0.599441 0.599441 0.500000 Tm\n0.400559 0.000000 0.500000 Tm\n0.000000 0.736074 0.000000 Sn\n0.263926 0.263926 0.000000 Sn\n0.736074 0.000000 0.000000 Sn\n0.333333 0.666667 0.000000 Pd\n0.666667 0.333333 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n",
"nsites": 9,
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"elements": [
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],
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"density_atomic": 0.04659812894653629,
"volume": 193.14080207653882,
"volume_molar": 12.923567740046858,
"formula_full": "Tm3 Sn3 Pd3",
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"spacegroup": 189
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{
"id": "mp-776561",
"created_at": "2022-09-04T14:42:17.369540Z",
"structure_string": "Na20 Bi8 As4 C16 O64\n1.0\n10.468626 0.000000 0.000000\n5.199282 9.087775 0.000000\n5.231822 2.764569 17.120414\nNa Bi As C O\n20 8 4 16 64\ndirect\n0.410744 0.910099 0.160539 Na\n0.397987 0.284675 0.033874 Na\n0.283869 0.784806 0.534363 Na\n0.782296 0.286761 0.034482 Na\n0.714226 0.607725 0.464144 Na\n0.410823 0.517524 0.161134 Na\n0.209301 0.105675 0.962786 Na\n0.105675 0.214526 0.464827 Na\n0.019203 0.910097 0.160318 Na\n0.513128 0.411193 0.658113 Na\n0.090409 0.591002 0.340601 Na\n0.916274 0.405167 0.660147 Na\n0.477284 0.591051 0.340786 Na\n0.590244 0.475702 0.842086 Na\n0.897723 0.784664 0.533815 Na\n0.201637 0.727424 0.964375 Na\n0.714952 0.214094 0.464617 Na\n0.909717 0.022967 0.662831 Na\n0.608133 0.719250 0.965967 Na\n0.589478 0.092213 0.840562 Na\n0.995474 0.510115 0.999481 Bi\n0.247926 0.242506 0.253028 Bi\n0.496311 0.009251 0.499362 Bi\n0.756906 0.242442 0.252115 Bi\n0.244849 0.754614 0.752023 Bi\n0.753202 0.746380 0.750594 Bi\n0.750276 0.755347 0.245236 Bi\n0.245303 0.250397 0.748222 Bi\n0.187638 0.687250 0.437522 As\n0.313264 0.811985 0.062469 As\n0.688753 0.186189 0.937162 As\n0.810754 0.314213 0.562545 As\n0.083290 0.198897 0.135924 C\n0.087991 0.577617 0.140566 C\n0.421065 0.918213 0.361132 C\n0.609634 0.112755 0.169556 C\n0.110280 0.610931 0.669723 C\n0.418765 0.301629 0.358993 C\n0.800833 0.917054 0.360215 C\n0.301802 0.419420 0.860355 C\n0.195108 0.078884 0.637617 C\n0.693785 0.578169 0.140813 C\n0.582309 0.696938 0.638808 C\n0.587416 0.077883 0.640754 C\n0.885460 0.395370 0.332594 C\n0.394248 0.888371 0.832580 C\n0.916648 0.422229 0.860343 C\n0.917128 0.800119 0.860034 C\n0.132464 0.264896 0.070534 O\n0.073584 0.599286 0.466447 O\n0.230751 0.702239 0.336471 O\n0.157672 0.138732 0.192687 O\n0.039724 0.629304 0.074896 O\n0.359969 0.599774 0.466707 O\n0.086762 0.847238 0.480401 O\n0.989726 0.358952 0.798702 O\n0.480636 0.123502 0.167995 O\n0.489980 0.846478 0.301742 O\n0.210721 0.454259 0.148107 O\n0.301658 0.044613 0.356163 O\n0.226617 0.482079 0.675195 O\n0.726705 0.984618 0.173811 O\n0.017112 0.380005 0.333172 O\n0.413680 0.644706 0.027209 O\n0.144281 0.913690 0.030707 O\n0.472287 0.863139 0.426613 O\n0.621489 0.232499 0.167139 O\n0.121874 0.731153 0.667510 O\n0.346461 0.363703 0.300797 O\n0.809500 0.790968 0.355334 O\n0.308669 0.296053 0.852854 O\n0.411852 0.914885 0.028917 O\n0.281355 0.776434 0.163241 O\n0.959405 0.190254 0.143629 O\n0.458839 0.688429 0.645824 O\n0.261376 0.027997 0.571177 O\n0.758984 0.527368 0.074480 O\n0.854061 0.988155 0.299521 O\n0.367239 0.231878 0.421410 O\n0.360492 0.491645 0.802352 O\n0.633419 0.762540 0.574129 O\n0.636466 0.504753 0.198675 O\n0.136083 0.005695 0.694284 O\n0.044544 0.797276 0.856722 O\n0.738645 0.971022 0.425694 O\n0.237719 0.470836 0.926419 O\n0.541710 0.309294 0.354249 O\n0.573749 0.099189 0.966952 O\n0.705274 0.229995 0.836274 O\n0.185458 0.202395 0.645607 O\n0.683440 0.702778 0.147985 O\n0.655160 0.636684 0.696834 O\n0.870105 0.279029 0.333991 O\n0.540589 0.128988 0.574629 O\n0.379030 0.771316 0.833024 O\n0.584128 0.358761 0.972082 O\n0.850207 0.097366 0.973648 O\n0.982076 0.622816 0.666721 O\n0.711231 0.954768 0.647894 O\n0.280030 0.018594 0.832299 O\n0.770510 0.526269 0.332501 O\n0.788918 0.542193 0.856610 O\n0.525543 0.871654 0.834270 O\n0.513121 0.151224 0.699240 O\n0.014400 0.651924 0.199043 O\n0.912480 0.144332 0.530073 O\n0.644669 0.414510 0.527735 O\n0.968764 0.368593 0.925309 O\n0.846427 0.867083 0.801279 O\n0.912166 0.414380 0.528885 O\n0.773996 0.283600 0.663323 O\n0.860947 0.732967 0.921745 O\n",
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"formula_full": "Na20 Bi8 As4 C16 O64",
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"spacegroup": 1
},
{
"id": "mp-1103735",
"created_at": "2022-09-04T14:42:17.372732Z",
"structure_string": "Rb3 Lu1 P2 O8\n1.0\n5.658049 0.000000 0.000000\n-2.829025 4.900015 0.000000\n0.000000 0.000000 8.296420\nRb Lu P O\n3 1 2 8\ndirect\n0.000000 0.000000 0.500000 Rb\n0.333333 0.666667 0.259630 Rb\n0.666667 0.333333 0.740370 Rb\n0.000000 0.000000 0.000000 Lu\n0.333333 0.666667 0.783773 P\n0.666667 0.333333 0.216227 P\n0.633960 0.816980 0.847920 O\n0.183020 0.366040 0.847920 O\n0.183020 0.816980 0.847920 O\n0.366040 0.183020 0.152080 O\n0.816980 0.633960 0.152080 O\n0.816980 0.183020 0.152080 O\n0.333333 0.666667 0.599368 O\n0.666667 0.333333 0.400632 O\n",
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],
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},
{
"id": "mp-1204347",
"created_at": "2022-09-04T14:42:17.373772Z",
"structure_string": "Cs28 Mo32 As4 O120\n1.0\n-12.474704 0.000000 -0.000000\n-6.237353 -11.796049 12.549061\n-6.237353 11.796049 12.549061\nCs Mo As O\n28 32 4 120\ndirect\n0.124329 0.125671 0.625671 Cs\n0.375671 0.374329 0.874329 Cs\n0.875671 0.874329 0.374329 Cs\n0.624329 0.625671 0.125671 Cs\n0.750000 0.495852 0.504148 Cs\n0.250000 0.004148 0.995852 Cs\n0.250000 0.504148 0.495852 Cs\n0.750000 0.995852 0.004148 Cs\n0.750000 0.259471 0.740529 Cs\n0.250000 0.240529 0.759471 Cs\n0.250000 0.740529 0.259471 Cs\n0.750000 0.759471 0.240529 Cs\n0.007767 0.250000 0.250000 Cs\n0.492233 0.750000 0.750000 Cs\n0.992233 0.750000 0.750000 Cs\n0.507767 0.250000 0.250000 Cs\n-0.000000 0.000000 0.500000 Cs\n-0.000000 0.500000 0.000000 Cs\n0.500000 0.500000 0.000000 Cs\n0.500000 0.000000 0.500000 Cs\n0.128910 0.336718 0.414689 Cs\n0.380316 0.163282 0.085311 Cs\n0.371090 0.585311 0.663282 Cs\n0.119684 0.914689 0.836718 Cs\n0.871090 0.663282 0.585311 Cs\n0.619684 0.836718 0.914689 Cs\n0.628910 0.414689 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{
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{
"id": "mp-7470",
"created_at": "2022-09-04T14:42:17.387118Z",
"structure_string": "Rb4 Cu4 O4\n1.0\n-4.797765 4.797765 2.943786\n4.797765 -4.797765 2.943786\n4.797765 4.797765 -2.943786\nRb Cu O\n4 4 4\ndirect\n0.500000 0.195811 0.695811 Rb\n0.195811 0.500000 0.695811 Rb\n0.500000 0.804189 0.304189 Rb\n0.804189 0.500000 0.304189 Rb\n0.864540 0.135460 0.000000 Cu\n0.135460 0.864540 0.000000 Cu\n0.864540 0.864540 0.729080 Cu\n0.135460 0.135460 0.270920 Cu\n0.271816 0.000000 0.271816 O\n0.000000 0.728184 0.728184 O\n0.000000 0.271816 0.271816 O\n0.728184 0.000000 0.728184 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Rb",
"Cu",
"O"
],
"chemical_system": "Cu-O-Rb",
"density": 4.043743542300665,
"density_atomic": 0.04427280875255642,
"volume": 271.0467290898297,
"volume_molar": 13.602346292637842,
"formula_full": "Rb4 Cu4 O4",
"formula_reduced": "RbCuO",
"formula_anonymous": "ABC",
"energy": -54.37759283999999,
"energy_per_atom": -4.53146607,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.62959284,
"band_gap": 1.1566000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0119259,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.206000Z",
"spacegroup": 139
}
]
}