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{
"id": "mp-1214076",
"created_at": "2022-09-04T14:39:49.296339Z",
"structure_string": "Ca2 Al4 Si8 H4 O24\n1.0\n6.684694 7.494935 0.000000\n-6.684694 7.494935 0.000000\n0.000000 2.785155 7.057096\nCa Al Si H O\n2 4 8 4 24\ndirect\n0.353645 0.135951 0.755933 Ca\n0.864049 0.646355 0.244067 Ca\n0.173962 0.570886 0.239063 Al\n0.429114 0.826038 0.760937 Al\n0.787365 0.958136 0.230465 Al\n0.041864 0.212635 0.769535 Al\n0.230859 0.248655 0.344016 Si\n0.751345 0.769141 0.655984 Si\n0.466777 0.016984 0.337417 Si\n0.983016 0.533223 0.662583 Si\n0.308082 0.856982 0.174228 Si\n0.143018 0.691918 0.825772 Si\n0.074514 0.090345 0.177001 Si\n0.909655 0.925486 0.822999 Si\n0.619358 0.623704 0.148509 H\n0.376296 0.380642 0.851491 H\n0.629914 0.143970 0.745711 H\n0.856030 0.370086 0.254289 H\n0.416225 0.886444 0.284999 O\n0.113556 0.583775 0.715001 O\n0.912143 0.068283 0.217575 O\n0.931717 0.087857 0.782425 O\n0.081070 0.626553 0.056797 O\n0.373447 0.918930 0.943203 O\n0.161002 0.943431 0.234610 O\n0.056569 0.838998 0.765390 O\n0.779908 0.803305 0.423044 O\n0.196695 0.220092 0.576956 O\n0.627398 0.043629 0.233017 O\n0.956371 0.372602 0.766983 O\n0.839312 0.861559 0.052409 O\n0.138441 0.160688 0.947591 O\n0.286385 0.693787 0.224677 O\n0.306213 0.713615 0.775323 O\n0.438650 0.982164 0.570422 O\n0.017836 0.561350 0.429578 O\n0.256909 0.409629 0.242947 O\n0.590371 0.743092 0.757053 O\n0.804576 0.900521 0.704582 O\n0.099479 0.195424 0.295418 O\n0.373094 0.158227 0.269475 O\n0.841773 0.626906 0.730525 O\n",
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"formula_full": "Ca2 Al4 Si8 H4 O24",
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"spacegroup": 5
},
{
"id": "mp-975802",
"created_at": "2022-09-04T14:39:49.301833Z",
"structure_string": "Pr1 Sb3\n1.0\n4.847980 0.000000 0.000000\n0.000000 4.847980 0.000000\n0.000000 0.000000 4.847980\nPr Sb\n1 3\ndirect\n0.000000 0.000000 0.000000 Pr\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n",
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"density": 7.376972830336528,
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"volume": 113.94163801157757,
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"formula_full": "Pr1 Sb3",
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"updated_at": "2021-11-28T01:34:44.062000Z",
"spacegroup": 221
},
{
"id": "mp-1105404",
"created_at": "2022-09-04T14:39:49.319856Z",
"structure_string": "Mn7 Cd1 O12\n1.0\n0.000095 0.000025 -6.463515\n-0.000018 -6.160078 2.154529\n-5.334801 3.080038 2.154572\nMn Cd O\n7 1 12\ndirect\n0.499989 0.000008 0.500019 Mn\n0.000006 0.499989 0.499991 Mn\n0.500007 0.500000 0.000013 Mn\n0.999997 0.000015 0.499996 Mn\n0.499989 0.499993 0.499992 Mn\n0.999981 0.499984 0.999993 Mn\n0.500000 0.999999 0.999996 Mn\n0.000002 0.000001 0.000000 Cd\n0.131936 0.824009 0.327096 O\n0.804881 0.672952 0.496913 O\n0.307930 0.503093 0.175986 O\n0.868068 0.175993 0.672904 O\n0.195123 0.327050 0.503088 O\n0.692075 0.496909 0.824014 O\n0.525279 0.837722 0.702706 O\n0.822589 0.297304 0.135020 O\n0.687603 0.865004 0.162329 O\n0.474726 0.162280 0.297294 O\n0.177416 0.702698 0.864980 O\n0.312401 0.134998 0.837671 O\n",
"nsites": 20,
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],
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"formula_full": "Mn7 Cd1 O12",
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"spacegroup": 148
},
{
"id": "mp-864839",
"created_at": "2022-09-04T14:40:17.528163Z",
"structure_string": "Zn2 Pd1 Rh1\n1.0\n0.000000 3.041948 3.041948\n3.041948 0.000000 3.041948\n3.041948 3.041948 0.000000\nZn Pd Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Rh\n",
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"density_atomic": 0.07105172696067229,
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"formula_full": "Zn2 Pd1 Rh1",
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"spacegroup": 225
},
{
"id": "mp-821906",
"created_at": "2022-09-04T14:39:49.097085Z",
"structure_string": "Sr7 Pr1 Fe4 Mo4 O24\n1.0\n5.618647 0.000000 0.000000\n-2.806680 -4.940254 0.000000\n0.012807 2.972184 -18.558422\nSr Pr Fe Mo O\n7 1 4 4 24\ndirect\n0.063524 0.744748 0.191633 Sr\n0.813808 0.749123 0.436796 Sr\n0.565933 0.751299 0.691035 Sr\n0.309323 0.756988 0.929933 Sr\n0.432349 0.250274 0.311859 Sr\n0.693618 0.248593 0.066501 Sr\n0.187577 0.250220 0.561355 Sr\n0.939851 0.254713 0.809693 Pr\n0.754789 0.001105 0.250543 Fe\n0.496219 0.999505 0.500455 Fe\n0.249799 0.995689 0.752153 Fe\n0.625655 0.507757 0.870729 Fe\n0.002386 0.007075 0.996330 Mo\n0.376463 0.501136 0.125550 Mo\n0.123990 0.497461 0.376231 Mo\n0.875453 0.499371 0.625120 Mo\n0.186652 0.261523 0.058792 O\n0.927635 0.246098 0.313901 O\n0.693201 0.244941 0.563982 O\n0.445331 0.249641 0.812319 O\n0.607404 0.285182 0.177214 O\n0.365921 0.288466 0.428497 O\n0.109276 0.301060 0.676542 O\n0.872077 0.296145 0.919347 O\n0.671809 0.809138 0.046935 O\n0.397818 0.773651 0.306730 O\n0.157616 0.788741 0.552461 O\n0.906352 0.825494 0.801614 O\n0.556764 0.749505 0.187264 O\n0.320714 0.746464 0.439586 O\n0.053381 0.740061 0.690748 O\n0.813030 0.758987 0.934220 O\n0.088359 0.197968 0.200196 O\n0.853698 0.215489 0.447676 O\n0.603926 0.206451 0.702336 O\n0.339806 0.202818 0.949631 O\n0.133873 0.712990 0.072325 O\n0.882660 0.704022 0.323970 O\n0.647791 0.701920 0.575339 O\n0.354170 0.678187 0.822458 O\n",
"nsites": 40,
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"elements": [
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],
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"volume": 515.1362025478801,
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"formula_full": "Sr7 Pr1 Fe4 Mo4 O24",
"formula_reduced": "Sr7PrFe4(MoO6)4",
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"energy": -258.76224651,
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"updated_at": "2021-11-28T01:34:29.677000Z",
"spacegroup": 1
},
{
"id": "mp-752987",
"created_at": "2022-09-04T14:39:49.098719Z",
"structure_string": "Fe8 O2 F14\n1.0\n4.816864 0.000000 0.000000\n0.030260 5.831245 0.000000\n0.056533 1.425519 10.724853\nFe O F\n8 2 14\ndirect\n0.475983 0.853044 0.375022 Fe\n0.512797 0.378004 0.866947 Fe\n0.524017 0.146956 0.624978 Fe\n0.487203 0.621996 0.133053 Fe\n0.004753 0.127493 0.124531 Fe\n0.011491 0.387216 0.370721 Fe\n0.988509 0.612784 0.629279 Fe\n0.995247 0.872507 0.875469 Fe\n0.308812 0.615840 0.308428 O\n0.691188 0.384160 0.691572 O\n0.195095 0.338793 0.549259 F\n0.206821 0.103898 0.303279 F\n0.196040 0.601187 0.798264 F\n0.203301 0.855290 0.048757 F\n0.303752 0.350233 0.046353 F\n0.299597 0.084501 0.787676 F\n0.310500 0.857032 0.546841 F\n0.696248 0.649767 0.953647 F\n0.689500 0.142968 0.453159 F\n0.700403 0.915499 0.212324 F\n0.793179 0.896102 0.696721 F\n0.796699 0.144710 0.951243 F\n0.803960 0.398813 0.201736 F\n0.804905 0.661207 0.450741 F\n",
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"formula_full": "Fe8 O2 F14",
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{
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"structure_string": "Na3 La1\n1.0\n0.000000 4.181063 4.181063\n4.181063 0.000000 4.181063\n4.181063 4.181063 0.000000\nNa La\n3 1\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 La\n",
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{
"id": "mp-570981",
"created_at": "2022-09-04T14:39:49.101889Z",
"structure_string": "Ce2 Al16 Pt9\n1.0\n-2.095786 5.979366 9.154945\n2.095786 -5.979366 9.154945\n2.095786 5.979366 -9.154945\nCe Al Pt\n2 16 9\ndirect\n0.227945 0.227945 0.000000 Ce\n0.772055 0.772055 0.000000 Ce\n0.274494 0.392414 0.882080 Al\n0.091473 0.920135 0.171338 Al\n0.511550 0.203390 0.308161 Al\n0.251203 0.079865 0.171338 Al\n0.913335 0.413335 0.500000 Al\n0.725506 0.607586 0.117920 Al\n0.895229 0.203390 0.691839 Al\n0.488450 0.796610 0.691839 Al\n0.385548 0.000000 0.385548 Al\n0.614452 0.000000 0.614452 Al\n0.489666 0.607586 0.882080 Al\n0.104771 0.796610 0.308161 Al\n0.908527 0.079865 0.828662 Al\n0.748797 0.920135 0.828662 Al\n0.510334 0.392414 0.117920 Al\n0.086665 0.586665 0.500000 Al\n0.750571 0.500000 0.250571 Pt\n0.024276 0.339437 0.684839 Pt\n0.625208 0.125208 0.500000 Pt\n0.249429 0.500000 0.749429 Pt\n0.374792 0.874792 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.654598 0.339437 0.315161 Pt\n0.345402 0.660563 0.684839 Pt\n0.975724 0.660563 0.315161 Pt\n",
"nsites": 27,
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{
"id": "mp-981545",
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"structure_string": "Ho3 Zr1\n1.0\n4.851889 0.000000 0.000000\n0.000000 4.851889 0.000000\n0.000000 0.000000 4.851889\nHo Zr\n3 1\ndirect\n0.000000 0.500000 0.500000 Ho\n0.500000 0.000000 0.500000 Ho\n0.500000 0.500000 0.000000 Ho\n0.000000 0.000000 0.000000 Zr\n",
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{
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"structure_string": "Sb2 Te2 Se1\n1.0\n10.471274 -2.120442 0.000000\n10.471274 2.120442 0.000000\n10.041882 0.000000 3.647526\nSb Te Se\n2 2 1\ndirect\n0.890910 0.890910 0.890910 Sb\n0.109090 0.109090 0.109090 Sb\n0.719770 0.719770 0.719770 Te\n0.280230 0.280230 0.280230 Te\n0.500000 0.500000 0.500000 Se\n",
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{
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"structure_string": "Sm2 Ni4\n1.0\n0.000000 3.622125 3.622125\n3.622125 0.000000 3.622125\n3.622125 3.622125 0.000000\nSm Ni\n2 4\ndirect\n0.500000 0.500000 0.500000 Sm\n0.750000 0.750000 0.750000 Sm\n0.125000 0.125000 0.125000 Ni\n0.625000 0.125000 0.125000 Ni\n0.125000 0.625000 0.125000 Ni\n0.125000 0.125000 0.625000 Ni\n",
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"energy_uncorrected": -34.7365324,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007995,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.111000Z",
"spacegroup": 227
},
{
"id": "mp-763950",
"created_at": "2022-09-04T14:39:49.122225Z",
"structure_string": "V6 O10 F2\n1.0\n3.238449 4.470851 0.000000\n-3.238449 4.470851 0.000000\n0.000000 3.151220 6.692934\nV O F\n6 10 2\ndirect\n0.826363 0.826363 0.645559 V\n0.500000 0.500000 0.500000 V\n0.811288 0.811288 0.175362 V\n0.500000 0.500000 0.000000 V\n0.173637 0.173637 0.354441 V\n0.188712 0.188712 0.824638 V\n0.800366 0.199634 0.500000 O\n0.135741 0.534493 0.163517 O\n0.396506 0.396506 0.808031 O\n0.737577 0.737577 0.457592 O\n0.262423 0.262423 0.542408 O\n0.603494 0.603494 0.191969 O\n0.864259 0.465507 0.836483 O\n0.199634 0.800366 0.500000 O\n0.534493 0.135741 0.163517 O\n0.465507 0.864259 0.836483 O\n0.061815 0.061815 0.130186 F\n0.938185 0.938185 0.869814 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 4.315144558715884,
"density_atomic": 0.09287497473386343,
"volume": 193.8089356317958,
"volume_molar": 6.4841371717803,
"formula_full": "V6 O10 F2",
"formula_reduced": "V3O5F",
"formula_anonymous": "AB3C5",
"energy": -153.87028070999995,
"energy_per_atom": -8.548348928333331,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.87628071,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.609000Z",
"spacegroup": 12
}
]
}