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{
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{
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"structure_string": "Sr7 Sm1 Fe4 Mo4 O24\n1.0\n5.632516 0.000000 0.000000\n-2.799017 4.940149 0.000000\n-0.142949 -2.920206 18.519713\nSr Sm Fe Mo O\n7 1 4 4 24\ndirect\n0.317255 0.255210 0.808742 Sr\n0.059964 0.250192 0.563554 Sr\n0.831576 0.261608 0.303831 Sr\n0.544593 0.233761 0.074991 Sr\n0.182201 0.751905 0.686654 Sr\n0.436137 0.745074 0.936297 Sr\n0.941475 0.750720 0.438720 Sr\n0.671018 0.751969 0.186735 Sm\n0.751700 0.998078 0.750803 Fe\n0.498754 0.003809 0.500193 Fe\n0.253346 0.999867 0.249243 Fe\n0.119152 0.488180 0.129360 Fe\n0.995430 0.992133 0.002659 Mo\n0.874867 0.500325 0.873381 Mo\n0.622905 0.503345 0.624181 Mo\n0.377901 0.502202 0.374805 Mo\n0.924762 0.738173 0.940272 O\n0.684458 0.758226 0.684621 O\n0.435630 0.747632 0.435136 O\n0.253104 0.739549 0.188418 O\n0.320981 0.709254 0.823509 O\n0.076087 0.712854 0.569658 O\n0.800157 0.682781 0.329684 O\n0.582477 0.695352 0.077757 O\n0.859678 0.188994 0.952376 O\n0.620982 0.225762 0.692089 O\n0.355052 0.210206 0.447494 O\n0.070652 0.150449 0.195365 O\n0.803653 0.251497 0.812016 O\n0.563760 0.253906 0.559765 O\n0.306049 0.266359 0.315061 O\n0.038540 0.235255 0.065768 O\n0.898496 0.806205 0.798215 O\n0.636391 0.785533 0.550493 O\n0.401025 0.790230 0.303639 O\n0.152704 0.810689 0.048044 O\n0.421668 0.293187 0.924959 O\n0.177856 0.302192 0.675139 O\n0.937295 0.297972 0.426076 O\n0.700269 0.359365 0.180298 O\n",
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"formula_full": "Sr7 Sm1 Fe4 Mo4 O24",
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{
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"structure_string": "K2 Fe2 Se1 S3\n1.0\n5.452183 0.000000 0.000000\n-1.376338 6.539150 0.000000\n-1.280368 -3.278028 5.697841\nK Fe Se S\n2 2 1 3\ndirect\n0.244752 0.720381 0.640350 K\n0.744684 0.282923 0.351167 K\n0.248780 0.986967 0.009412 Fe\n0.756917 0.003492 0.002675 Fe\n0.401252 0.228393 0.685990 Se\n0.104402 0.202412 0.094582 S\n0.597821 0.790588 0.294950 S\n0.901392 0.784844 0.920874 S\n",
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{
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"structure_string": "Pr1 Ho1 Zn2\n1.0\n0.000000 3.631283 3.631283\n3.631283 0.000000 3.631283\n3.631283 3.631283 0.000000\nPr Ho Zn\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Ho\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n",
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{
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{
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"structure_string": "Li32 Ti8 O32\n1.0\n9.267762 0.000000 0.000000\n0.080431 9.424098 0.000000\n0.096871 0.061473 9.426134\nLi Ti O\n32 8 32\ndirect\n0.099812 0.133626 0.360368 Li\n0.104696 0.635419 0.135951 Li\n0.124331 0.354415 0.131910 Li\n0.124508 0.859713 0.353321 Li\n0.180008 0.917839 0.634831 Li\n0.331663 0.568637 0.864598 Li\n0.328985 0.844275 0.889351 Li\n0.306821 0.324860 0.599011 Li\n0.380046 0.835949 0.387395 Li\n0.376239 0.327815 0.105050 Li\n0.398043 0.131740 0.861631 Li\n0.402667 0.628238 0.616195 Li\n0.553045 0.384086 0.395726 Li\n0.539540 0.892857 0.097569 Li\n0.616364 0.664167 0.891379 Li\n0.600761 0.160095 0.617038 Li\n0.627820 0.631135 0.357997 Li\n0.622194 0.131641 0.150809 Li\n0.647468 0.892917 0.378210 Li\n0.649641 0.395659 0.123943 Li\n0.672698 0.103736 0.884439 Li\n0.676657 0.602604 0.622040 Li\n0.827531 0.101336 0.384314 Li\n0.832235 0.600969 0.117855 Li\n0.877740 0.393313 0.622068 Li\n0.892671 0.897268 0.874131 Li\n0.885236 0.641124 0.856432 Li\n0.886959 0.136879 0.642209 Li\n0.905336 0.655697 0.388447 Li\n0.894224 0.154193 0.114513 Li\n0.943867 0.389893 0.887797 Li\n0.913334 0.876381 0.611385 Li\n0.125983 0.125668 0.865445 Ti\n0.123837 0.620036 0.631765 Ti\n0.377408 0.118941 0.361764 Ti\n0.383505 0.621004 0.148376 Ti\n0.631959 0.384632 0.850715 Ti\n0.626753 0.881625 0.653591 Ti\n0.864838 0.377538 0.347931 Ti\n0.863062 0.877434 0.151352 Ti\n0.984767 0.518801 0.734552 O\n0.007202 0.008667 0.744749 O\n0.033277 0.751867 0.510860 O\n0.019950 0.240834 0.991582 O\n0.255184 0.015169 0.952125 O\n0.252294 0.510437 0.545754 O\n0.247385 0.234518 0.765274 O\n0.250562 0.726879 0.739165 O\n0.265212 0.229871 0.250063 O\n0.265617 0.731994 0.253402 O\n0.250828 0.996334 0.449499 O\n0.262842 0.502615 0.053497 O\n0.468079 0.232929 0.489274 O\n0.466014 0.730945 0.005770 O\n0.521541 0.507639 0.237420 O\n0.512404 0.000374 0.269300 O\n0.534291 0.008150 0.763807 O\n0.527494 0.520364 0.756495 O\n0.546291 0.264384 0.984077 O\n0.543171 0.760177 0.519661 O\n0.749546 0.496639 0.959787 O\n0.742341 0.994921 0.541210 O\n0.743560 0.267292 0.739760 O\n0.753164 0.769757 0.754742 O\n0.750611 0.259809 0.243608 O\n0.756527 0.757315 0.262911 O\n0.756188 0.495923 0.464084 O\n0.751463 0.996446 0.039858 O\n0.948832 0.250995 0.469694 O\n0.950030 0.753137 0.027643 O\n0.966052 0.997002 0.262216 O\n0.970620 0.497620 0.236003 O\n",
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"formula_full": "Li32 Ti8 O32",
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{
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"structure_string": "Mg14 Nb1 Al1 O16\n1.0\n4.256842 0.000000 0.000000\n0.000000 8.564355 0.000000\n0.000000 0.000000 8.621545\nMg Nb Al O\n14 1 1 16\ndirect\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.749941 0.000000 Mg\n0.500000 0.250059 0.000000 Mg\n0.500000 0.748828 0.500000 Mg\n0.500000 0.251172 0.500000 Mg\n0.500000 0.000000 0.748782 Mg\n0.500000 0.500000 0.746473 Mg\n0.500000 0.000000 0.251218 Mg\n0.500000 0.500000 0.253527 Mg\n0.000000 0.745813 0.750047 Mg\n0.000000 0.254187 0.750047 Mg\n0.000000 0.745813 0.249953 Mg\n0.000000 0.254187 0.249953 Mg\n0.000000 0.500000 0.000000 Nb\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.763863 O\n0.000000 0.500000 0.729858 O\n0.000000 0.000000 0.236137 O\n0.000000 0.500000 0.270142 O\n0.500000 0.751268 0.750336 O\n0.500000 0.248732 0.750336 O\n0.500000 0.751268 0.249664 O\n0.500000 0.248732 0.249664 O\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.784260 0.000000 O\n0.000000 0.215740 0.000000 O\n0.000000 0.756638 0.500000 O\n0.000000 0.243362 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:44:19.177201Z",
"structure_string": "Y2 Fe6 F30\n1.0\n11.263517 0.000000 0.000000\n0.000000 5.896786 0.000000\n0.000000 2.721144 8.948258\nY Fe F\n2 6 30\ndirect\n0.750000 0.516757 0.738777 Y\n0.250000 0.483243 0.261223 Y\n0.500000 0.000000 0.500000 Fe\n0.492360 0.031864 0.155815 Fe\n0.507640 0.968136 0.844185 Fe\n0.000000 0.000000 0.500000 Fe\n0.007640 0.031864 0.155815 Fe\n0.992360 0.968136 0.844185 Fe\n0.750000 0.602406 0.497030 F\n0.750000 0.608714 0.289970 F\n0.750000 0.614876 0.932659 F\n0.250000 0.397594 0.502970 F\n0.250000 0.385124 0.067341 F\n0.250000 0.391286 0.710030 F\n0.422261 0.103710 0.647133 F\n0.396218 0.169777 0.313760 F\n0.409999 0.126562 0.961591 F\n0.577739 0.896290 0.352867 F\n0.590001 0.873438 0.038409 F\n0.603782 0.830223 0.686240 F\n0.092827 0.749935 0.537949 F\n0.114212 0.760562 0.218509 F\n0.083448 0.706646 0.888114 F\n0.907173 0.250065 0.462051 F\n0.916552 0.293354 0.111886 F\n0.885788 0.239438 0.781491 F\n0.592827 0.250065 0.462051 F\n0.583448 0.293354 0.111886 F\n0.614212 0.239438 0.781491 F\n0.407173 0.749935 0.537949 F\n0.385788 0.760562 0.218509 F\n0.416552 0.706646 0.888114 F\n0.077739 0.103710 0.647133 F\n0.103782 0.169777 0.313760 F\n0.090001 0.126562 0.961591 F\n0.922261 0.896290 0.352867 F\n0.909999 0.873438 0.038409 F\n0.896218 0.830223 0.686240 F\n",
"nsites": 38,
"nelements": 3,
"elements": [
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],
"chemical_system": "F-Fe-Y",
"density": 3.025401487382447,
"density_atomic": 0.06393750916095478,
"volume": 594.330315626461,
"volume_molar": 9.418791627994148,
"formula_full": "Y2 Fe6 F30",
"formula_reduced": "YFe3F15",
"formula_anonymous": "AB3C15",
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.42133453,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:27.924000Z",
"spacegroup": 11
},
{
"id": "mp-1044350",
"created_at": "2022-09-04T14:44:21.228773Z",
"structure_string": "Ca4 Bi4 Mo4 O20\n1.0\n5.822105 -0.106025 0.000000\n-2.615501 8.287237 0.000000\n0.000000 0.000000 12.057998\nCa Bi Mo O\n4 4 4 20\ndirect\n0.623166 0.183450 0.915199 Ca\n0.376834 0.816550 0.084801 Ca\n0.876834 0.316550 0.415199 Ca\n0.123166 0.683450 0.584801 Ca\n0.112800 0.144362 0.102080 Bi\n0.887200 0.855638 0.897920 Bi\n0.612800 0.644362 0.397920 Bi\n0.387200 0.355638 0.602080 Bi\n0.791622 0.975686 0.639208 Mo\n0.208378 0.024314 0.360792 Mo\n0.708378 0.524314 0.139208 Mo\n0.291622 0.475686 0.860792 Mo\n0.542226 0.327885 0.073675 O\n0.040574 0.330700 0.932819 O\n0.495135 0.632079 0.191362 O\n0.740436 0.512106 0.528140 O\n0.784687 0.493045 0.290679 O\n0.284687 0.993045 0.209321 O\n0.540574 0.830700 0.567181 O\n0.459426 0.169300 0.432819 O\n0.259564 0.487894 0.471860 O\n0.957774 0.172114 0.573675 O\n0.215313 0.506955 0.709321 O\n0.457774 0.672114 0.926325 O\n0.042226 0.827886 0.426325 O\n0.715313 0.006955 0.790679 O\n0.759564 0.987894 0.028140 O\n0.240436 0.012106 0.971860 O\n0.504865 0.367921 0.808638 O\n0.959426 0.669300 0.067181 O\n0.004865 0.867921 0.691362 O\n0.995135 0.132079 0.308638 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Bi",
"Mo",
"O"
],
"chemical_system": "Bi-Ca-Mo-O",
"density": 4.880132279927443,
"density_atomic": 0.05532077481741955,
"volume": 578.4445374384698,
"volume_molar": 10.88585758221111,
"formula_full": "Ca4 Bi4 Mo4 O20",
"formula_reduced": "CaBiMoO5",
"formula_anonymous": "ABCD5",
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"formation_energy": null,
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"total_magnetization": 3.9974953,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.548000Z",
"spacegroup": 14
}
]
}