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{
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{
"id": "mp-862747",
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{
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"formula_full": "Cs4 Ga4 Se8 O24",
"formula_reduced": "CsGa(SeO3)2",
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"spacegroup": 12
},
{
"id": "mp-866539",
"created_at": "2022-09-04T14:39:38.929903Z",
"structure_string": "Ca8 Sn4 S16\n1.0\n3.783912 0.000000 0.000000\n0.000000 12.579130 0.000000\n0.000000 0.000000 14.017623\nCa Sn S\n8 4 16\ndirect\n0.250000 0.101919 0.913687 Ca\n0.250000 0.601919 0.586313 Ca\n0.750000 0.898081 0.086313 Ca\n0.750000 0.398081 0.413687 Ca\n0.250000 0.066482 0.372977 Ca\n0.250000 0.566482 0.127023 Ca\n0.750000 0.933518 0.627023 Ca\n0.750000 0.433518 0.872977 Ca\n0.250000 0.777074 0.334476 Sn\n0.250000 0.277074 0.165524 Sn\n0.750000 0.222926 0.665524 Sn\n0.750000 0.722926 0.834476 Sn\n0.250000 0.292692 0.795635 S\n0.250000 0.792692 0.704365 S\n0.750000 0.707308 0.204365 S\n0.750000 0.207308 0.295635 S\n0.250000 0.369277 0.563221 S\n0.250000 0.869277 0.936779 S\n0.750000 0.630723 0.436779 S\n0.750000 0.130723 0.063221 S\n0.250000 0.936026 0.221876 S\n0.250000 0.436026 0.278124 S\n0.750000 0.063974 0.778124 S\n0.750000 0.563974 0.721876 S\n0.250000 0.103923 0.570068 S\n0.250000 0.603923 0.929932 S\n0.750000 0.896077 0.429932 S\n0.750000 0.396077 0.070068 S\n",
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"elements": [
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"density": 3.25655294508951,
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"formula_full": "Ca8 Sn4 S16",
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"spacegroup": 62
},
{
"id": "mp-1193940",
"created_at": "2022-09-04T14:39:38.933359Z",
"structure_string": "Sr2 Co4 As4 O16\n1.0\n5.606006 -0.009001 -1.137515\n-1.644722 6.557374 -2.554514\n0.028452 -0.139114 9.592235\nSr Co As O\n2 4 4 16\ndirect\n0.254958 0.203860 0.451525 Sr\n0.745302 0.796439 0.548723 Sr\n0.131121 0.857413 0.060972 Co\n0.522162 0.621851 0.848707 Co\n0.868588 0.142808 0.939454 Co\n0.478122 0.378622 0.151696 Co\n0.344995 0.017797 0.798674 As\n0.654597 0.982146 0.201449 As\n0.900036 0.422932 0.741097 As\n0.100205 0.576862 0.258610 As\n0.871867 0.598195 0.916797 O\n0.128256 0.402100 0.082667 O\n0.524555 0.258894 0.934132 O\n0.476159 0.740464 0.066307 O\n0.104584 0.938461 0.866049 O\n0.894929 0.062134 0.134253 O\n0.566956 0.874105 0.800529 O\n0.432104 0.125333 0.198932 O\n0.842370 0.180691 0.736663 O\n0.156904 0.819325 0.263237 O\n0.181870 0.474540 0.704847 O\n0.818879 0.525013 0.295343 O\n0.233017 0.984344 0.611824 O\n0.766273 0.015923 0.388401 O\n0.668428 0.457007 0.615173 O\n0.332762 0.542743 0.383942 O\n",
"nsites": 26,
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"elements": [
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],
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"density_atomic": 0.07419340256155432,
"volume": 350.43547138074956,
"volume_molar": 8.116814369045482,
"formula_full": "Sr2 Co4 As4 O16",
"formula_reduced": "SrCo2(AsO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -180.64798296,
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"spacegroup": 2
},
{
"id": "mp-1147642",
"created_at": "2022-09-04T14:39:38.937692Z",
"structure_string": "Ba2 Nb1 Bi1 O6\n1.0\n5.301465 -3.083622 0.000000\n5.301465 3.083622 0.000000\n3.507861 0.000000 5.030822\nBa Nb Bi O\n2 1 1 6\ndirect\n0.251162 0.251162 0.251162 Ba\n0.748838 0.748838 0.748838 Ba\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Bi\n0.727243 0.218465 0.319803 O\n0.218465 0.319803 0.727243 O\n0.319803 0.727243 0.218465 O\n0.272757 0.781535 0.680197 O\n0.680197 0.272757 0.781535 O\n0.781535 0.680197 0.272757 O\n",
"nsites": 10,
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"elements": [
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"density": 6.78952536051807,
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"formula_full": "Ba2 Nb1 Bi1 O6",
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"updated_at": "2021-11-28T01:34:34.182000Z",
"spacegroup": 148
},
{
"id": "mp-1200443",
"created_at": "2022-09-04T14:39:38.939840Z",
"structure_string": "Ca1 Sn1 P6 H12 O12\n1.0\n4.855557 -6.083195 0.000000\n4.855557 6.083195 0.000000\n-2.765660 0.000000 7.275495\nCa Sn P H O\n1 1 6 12 12\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Sn\n0.754073 0.595247 0.991605 P\n0.991605 0.754073 0.595247 P\n0.595247 0.991605 0.754073 P\n0.245927 0.404753 0.008395 P\n0.008395 0.245927 0.404753 P\n0.404753 0.008395 0.245927 P\n0.681654 0.700630 0.114286 H\n0.114286 0.681654 0.700630 H\n0.700630 0.114286 0.681654 H\n0.318346 0.299370 0.885714 H\n0.885714 0.318346 0.299370 H\n0.299370 0.885714 0.318346 H\n0.812588 0.469304 0.079578 H\n0.079578 0.812588 0.469304 H\n0.469304 0.079578 0.812588 H\n0.187412 0.530696 0.920422 H\n0.920422 0.187412 0.530696 H\n0.530696 0.920422 0.187412 H\n0.938550 0.724567 0.990615 O\n0.990615 0.938550 0.724567 O\n0.724567 0.990615 0.938550 O\n0.061450 0.275433 0.009385 O\n0.009385 0.061450 0.275433 O\n0.275433 0.009385 0.061450 O\n0.612925 0.496004 0.808661 O\n0.808661 0.612925 0.496004 O\n0.496004 0.808661 0.612925 O\n0.387075 0.503996 0.191339 O\n0.191339 0.387075 0.503996 O\n0.503996 0.191339 0.387075 O\n",
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"formula_full": "Ca1 Sn1 P6 H12 O12",
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"spacegroup": 148
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{
"id": "mp-769520",
"created_at": "2022-09-04T14:39:38.940888Z",
"structure_string": "Na6 Mn4 P4 C4 O28\n1.0\n8.421091 0.000000 0.000000\n-1.959695 8.194009 0.000000\n-0.338636 -0.101553 9.009818\nNa Mn P C O\n6 4 4 4 28\ndirect\n0.347773 0.385277 0.755110 Na\n0.628543 0.116468 0.758886 Na\n0.875009 0.871512 0.764433 Na\n0.652227 0.614723 0.244890 Na\n0.371457 0.883532 0.241114 Na\n0.124991 0.128488 0.235567 Na\n0.268522 0.010770 0.656142 Mn\n0.770750 0.515544 0.648510 Mn\n0.229250 0.484456 0.351490 Mn\n0.731478 0.989230 0.343858 Mn\n0.493614 0.728977 0.569996 P\n0.978502 0.238361 0.574413 P\n0.506386 0.271023 0.430004 P\n0.021498 0.761639 0.425587 P\n0.738360 0.489377 0.917522 C\n0.242046 0.990870 0.924121 C\n0.261640 0.510623 0.082478 C\n0.757954 0.009130 0.075879 C\n0.281781 0.524017 0.948495 O\n0.771154 0.013551 0.938521 O\n0.357288 0.097534 0.856875 O\n0.852822 0.597558 0.853434 O\n0.643430 0.393679 0.814222 O\n0.145398 0.893249 0.828322 O\n0.626554 0.667744 0.665077 O\n0.102846 0.182886 0.678394 O\n0.444264 0.858618 0.665084 O\n0.904573 0.360084 0.663372 O\n0.346898 0.579697 0.533852 O\n0.437714 0.201271 0.580218 O\n0.944575 0.688795 0.571352 O\n0.835753 0.086410 0.532324 O\n0.653102 0.420303 0.466148 O\n0.562286 0.798729 0.419782 O\n0.055425 0.311205 0.428648 O\n0.164247 0.913590 0.467676 O\n0.555736 0.141382 0.334916 O\n0.373446 0.332256 0.334923 O\n0.095427 0.639916 0.336628 O\n0.897154 0.817114 0.321606 O\n0.356570 0.606321 0.185778 O\n0.854602 0.106751 0.171678 O\n0.642712 0.902466 0.143125 O\n0.147178 0.402442 0.146566 O\n0.718219 0.475983 0.051505 O\n0.228846 0.986449 0.061479 O\n",
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{
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"structure_string": "Np1 Zn1\n1.0\n2.691862 -0.000657 0.000185\n-1.346499 2.331113 -0.000203\n0.000216 -0.000135 5.430652\nNp Zn\n1 1\ndirect\n0.666665 0.333309 0.749999 Np\n0.333336 0.666692 0.250002 Zn\n",
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{
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"structure_string": "Cr2 Fe8 Sb20\n1.0\n0.000000 0.000000 3.182701\n5.905735 -0.000814 0.000000\n-0.004494 33.007528 0.000000\nCr Fe Sb\n2 8 20\ndirect\n0.500000 0.500102 0.099802 Cr\n0.500000 0.499898 0.300198 Cr\n0.500000 0.499678 0.500144 Fe\n0.500000 0.500000 0.700000 Fe\n0.500000 0.500322 0.899856 Fe\n0.000000 0.998884 0.998508 Fe\n0.000000 0.000000 0.200000 Fe\n0.000000 0.001116 0.401492 Fe\n0.000000 0.000045 0.600008 Fe\n0.000000 0.999955 0.799992 Fe\n0.500000 0.694948 0.026567 Sb\n0.500000 0.695100 0.227214 Sb\n0.500000 0.690772 0.429748 Sb\n0.500000 0.690753 0.629264 Sb\n0.500000 0.691018 0.829018 Sb\n0.500000 0.304900 0.172786 Sb\n0.500000 0.305052 0.373433 Sb\n0.500000 0.308982 0.570982 Sb\n0.500000 0.309247 0.770736 Sb\n0.500000 0.309228 0.970252 Sb\n0.000000 0.178286 0.068713 Sb\n0.000000 0.177967 0.269562 Sb\n0.000000 0.191400 0.471572 Sb\n0.000000 0.190958 0.670805 Sb\n0.000000 0.191221 0.870713 Sb\n0.000000 0.822033 0.130438 Sb\n0.000000 0.821714 0.331287 Sb\n0.000000 0.808779 0.529287 Sb\n0.000000 0.809042 0.729195 Sb\n0.000000 0.808600 0.928428 Sb\n",
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{
"id": "mp-8829",
"created_at": "2022-09-04T14:39:38.957351Z",
"structure_string": "Cr4 Ga4 Se12\n1.0\n3.796335 0.000000 0.000000\n0.000000 10.389217 0.000000\n0.000000 0.000000 12.572385\nCr Ga Se\n4 4 12\ndirect\n0.250000 0.404773 0.610426 Cr\n0.750000 0.595227 0.389574 Cr\n0.250000 0.904773 0.889574 Cr\n0.750000 0.095227 0.110426 Cr\n0.750000 0.266656 0.794070 Ga\n0.250000 0.733344 0.205930 Ga\n0.750000 0.766656 0.705930 Ga\n0.250000 0.233344 0.294070 Ga\n0.250000 0.928421 0.094221 Se\n0.750000 0.071579 0.905779 Se\n0.250000 0.428421 0.405779 Se\n0.750000 0.571579 0.594221 Se\n0.750000 0.088528 0.317544 Se\n0.250000 0.911472 0.682456 Se\n0.750000 0.588528 0.182456 Se\n0.250000 0.411472 0.817544 Se\n0.250000 0.260755 0.103555 Se\n0.750000 0.739245 0.896445 Se\n0.250000 0.760755 0.396445 Se\n0.750000 0.239245 0.603555 Se\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Cr",
"Ga",
"Se"
],
"chemical_system": "Cr-Ga-Se",
"density": 4.803449905337064,
"density_atomic": 0.04033341337658829,
"volume": 495.86678452583163,
"volume_molar": 14.930897873115741,
"formula_full": "Cr4 Ga4 Se12",
"formula_reduced": "CrGaSe3",
"formula_anonymous": "ABC3",
"energy": -109.91077807,
"energy_per_atom": -5.4955389035,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.24677807,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9983407,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.229000Z",
"spacegroup": 62
},
{
"id": "mp-1225218",
"created_at": "2022-09-04T14:39:38.975538Z",
"structure_string": "Er1 Fe10 Mo2\n1.0\n0.000000 0.000000 4.739960\n-4.274062 4.260333 2.369980\n-4.274062 -4.260333 -2.369980\nEr Fe Mo\n1 10 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.717606 0.782394 0.217606 Fe\n0.282394 0.217606 0.782394 Fe\n0.500000 0.778057 0.778057 Fe\n0.500000 0.221943 0.221943 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.641366 0.358634 0.641366 Fe\n0.358634 0.641366 0.358634 Fe\n0.000000 0.357124 0.357124 Mo\n0.000000 0.642876 0.642876 Mo\n",
"nsites": 13,
"nelements": 3,
"elements": [
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"Fe",
"Mo"
],
"chemical_system": "Er-Fe-Mo",
"density": 8.826901082691732,
"density_atomic": 0.07531028930906608,
"volume": 172.61917487329345,
"volume_molar": 7.996438222784834,
"formula_full": "Er1 Fe10 Mo2",
"formula_reduced": "Er(Fe5Mo)2",
"formula_anonymous": "AB2C10",
"energy": -111.13831738,
"energy_per_atom": -8.549101336923076,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.13831738,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:32.707000Z",
"spacegroup": 71
},
{
"id": "mp-686056",
"created_at": "2022-09-04T14:39:38.991871Z",
"structure_string": "Fe2 Mo12 Se16\n1.0\n6.836795 0.000000 0.000000\n-0.976793 9.565344 0.000000\n-0.197066 -0.075514 9.720576\nFe Mo Se\n2 12 16\ndirect\n0.116981 0.773378 0.261740 Fe\n0.883019 0.226622 0.738260 Fe\n0.457128 0.673926 0.093524 Mo\n0.764232 0.519564 0.071334 Mo\n0.417496 0.390987 0.156303 Mo\n0.582368 0.107578 0.345569 Mo\n0.468179 0.175030 0.597251 Mo\n0.233285 0.984647 0.432429 Mo\n0.766715 0.015353 0.567571 Mo\n0.531821 0.824970 0.402749 Mo\n0.417632 0.892422 0.654431 Mo\n0.582504 0.609013 0.843697 Mo\n0.235768 0.480436 0.928666 Mo\n0.542872 0.326074 0.906476 Mo\n0.793011 0.779240 0.010186 Se\n0.126326 0.536322 0.179415 Se\n0.626997 0.571396 0.309238 Se\n0.727166 0.257143 0.127914 Se\n0.277238 0.245651 0.379718 Se\n0.379742 0.935678 0.178768 Se\n0.797825 0.285181 0.501907 Se\n0.866166 0.945227 0.318835 Se\n0.133834 0.054773 0.681165 Se\n0.202175 0.714819 0.498093 Se\n0.620258 0.064322 0.821232 Se\n0.722762 0.754349 0.620282 Se\n0.272834 0.742857 0.872086 Se\n0.373003 0.428604 0.690762 Se\n0.873674 0.463678 0.820585 Se\n0.206989 0.220760 0.989814 Se\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Fe",
"Mo",
"Se"
],
"chemical_system": "Fe-Mo-Se",
"density": 6.599241558362377,
"density_atomic": 0.04719283892535871,
"volume": 635.6896657022202,
"volume_molar": 12.760708821787047,
"formula_full": "Fe2 Mo12 Se16",
"formula_reduced": "Fe(Mo3Se4)2",
"formula_anonymous": "AB6C8",
"energy": -224.4066389,
"energy_per_atom": -7.480221296666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.8546389,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 8.0036616,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.654000Z",
"spacegroup": 2
}
]
}