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{
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"results": [
{
"id": "mp-1344419",
"created_at": "2022-09-04T14:46:41.885082Z",
"structure_string": "Li3 Mn4 B4 O12\n1.0\n-5.260941 0.000000 0.000000\n2.604339 5.598530 0.000000\n-0.154872 -3.032936 -8.566846\nLi Mn B O\n3 4 4 12\ndirect\n0.169638 0.552117 0.105798 Li\n0.679066 0.063307 0.620539 Li\n0.314877 0.930176 0.384384 Li\n0.796272 0.044609 0.190502 Mn\n0.702333 0.457123 0.298717 Mn\n0.304917 0.533668 0.715376 Mn\n0.184462 0.949731 0.798214 Mn\n0.291685 0.199285 0.037734 B\n0.199289 0.274941 0.464112 B\n0.817305 0.748365 0.534303 B\n0.696312 0.781049 0.964419 B\n0.070696 0.265284 0.028843 O\n0.455241 0.134483 0.179613 O\n0.587496 0.721510 0.101495 O\n0.048582 0.357304 0.321839 O\n0.438814 0.230830 0.472572 O\n0.095266 0.224478 0.603447 O\n0.902607 0.776496 0.396351 O\n0.567118 0.766946 0.535741 O\n0.006895 0.709949 0.671764 O\n0.370857 0.220123 0.896514 O\n0.537828 0.853209 0.822000 O\n0.948072 0.756640 0.972616 O\n",
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{
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"structure_string": "Rb1 Sr1 O3\n1.0\n4.852875 0.000000 0.000000\n0.000000 4.852875 0.000000\n0.000000 0.000000 4.852875\nRb Sr O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Sr\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"spacegroup": 221
},
{
"id": "mp-1214888",
"created_at": "2022-09-04T14:46:41.889558Z",
"structure_string": "Al1 Zn2 Sb1 H12 O12\n1.0\n2.727496 -4.724162 0.000000\n2.727496 4.724162 0.000000\n0.000000 0.000000 9.901306\nAl Zn Sb H O\n1 2 1 12 12\ndirect\n0.000000 0.000000 0.000000 Al\n0.666667 0.333333 0.993955 Zn\n0.333333 0.666667 0.006045 Zn\n0.000000 0.000000 0.500000 Sb\n0.541165 0.871095 0.611375 H\n0.458835 0.128905 0.388625 H\n0.329930 0.458835 0.611375 H\n0.670070 0.541165 0.388625 H\n0.128905 0.670070 0.611375 H\n0.871095 0.329930 0.388625 H\n0.691601 0.714683 0.800303 H\n0.308399 0.285317 0.199697 H\n0.023083 0.308399 0.800303 H\n0.976917 0.691601 0.199697 H\n0.285317 0.976917 0.800303 H\n0.714683 0.023083 0.199697 H\n0.695352 0.697578 0.899060 O\n0.304648 0.302422 0.100940 O\n0.002225 0.304648 0.899060 O\n0.997775 0.695352 0.100940 O\n0.302422 0.997775 0.899060 O\n0.697578 0.002225 0.100940 O\n0.659891 0.780723 0.618903 O\n0.340109 0.219277 0.381097 O\n0.120832 0.340109 0.618903 O\n0.879168 0.659891 0.381097 O\n0.219277 0.879168 0.618903 O\n0.780723 0.120832 0.381097 O\n",
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"density": 3.147507463829184,
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"formula_full": "Al1 Zn2 Sb1 H12 O12",
"formula_reduced": "AlZn2Sb(HO)12",
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},
{
"id": "mp-1212912",
"created_at": "2022-09-04T14:46:41.890122Z",
"structure_string": "Dy10 Ni4 Bi2\n1.0\n-3.831167 3.831167 6.793536\n3.831167 -3.831167 6.793536\n3.831167 3.831167 -6.793536\nDy Ni Bi\n10 4 2\ndirect\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.000000 Dy\n0.790542 0.290542 0.813974 Dy\n0.209458 0.709458 0.186026 Dy\n0.476567 0.976567 0.186026 Dy\n0.290542 0.476567 0.500000 Dy\n0.023433 0.209458 0.500000 Dy\n0.523433 0.023433 0.813974 Dy\n0.709458 0.523433 0.500000 Dy\n0.976567 0.790542 0.500000 Dy\n0.130954 0.630954 0.761908 Ni\n0.869046 0.369046 0.238092 Ni\n0.630954 0.869046 0.500000 Ni\n0.369046 0.130954 0.500000 Ni\n0.250000 0.250000 0.000000 Bi\n0.750000 0.750000 0.000000 Bi\n",
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"elements": [
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],
"chemical_system": "Bi-Dy-Ni",
"density": 9.482746469331968,
"density_atomic": 0.04011455175770794,
"volume": 398.8577535812955,
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"formula_full": "Dy10 Ni4 Bi2",
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"formula_anonymous": "AB2C5",
"energy": -84.24552126,
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"updated_at": "2021-11-28T01:37:47.264000Z",
"spacegroup": 140
},
{
"id": "mp-38870",
"created_at": "2022-09-04T14:46:41.890749Z",
"structure_string": "Ca2 Ce16 Se24\n1.0\n6.299301 6.304952 0.000000\n-6.299301 6.304952 0.000000\n0.000000 6.297205 13.334333\nCa Ce Se\n2 16 24\ndirect\n0.583313 0.458431 0.833259 Ca\n0.458431 0.583313 0.333259 Ca\n0.125278 0.250018 0.999966 Ce\n0.791581 0.041807 0.916340 Ce\n0.041475 0.415855 0.666684 Ce\n0.375043 0.125488 0.750107 Ce\n0.083360 0.708474 0.833441 Ce\n0.791061 0.916385 0.666924 Ce\n0.458606 0.708935 0.583372 Ce\n0.250018 0.125278 0.499966 Ce\n0.708474 0.083360 0.333441 Ce\n0.041807 0.791581 0.416340 Ce\n0.749669 0.374827 0.500114 Ce\n0.125488 0.375043 0.250107 Ce\n0.916385 0.791061 0.166924 Ce\n0.374827 0.749669 0.000114 Ce\n0.708935 0.458606 0.083372 Ce\n0.415855 0.041475 0.166684 Ce\n0.734587 0.734629 0.883395 Se\n0.448825 0.097990 0.950768 Se\n0.717554 0.215286 0.715668 Se\n0.100474 0.949810 0.949847 Se\n0.066680 0.066314 0.716774 Se\n0.883305 0.384653 0.883169 Se\n0.432095 0.785037 0.783048 Se\n0.283363 0.433901 0.783612 Se\n0.399447 0.400064 0.549889 Se\n0.116398 0.767010 0.616741 Se\n0.766429 0.615640 0.617054 Se\n0.384653 0.883305 0.383169 Se\n0.734629 0.734587 0.383395 Se\n0.550419 0.050481 0.549828 Se\n0.097990 0.448825 0.450768 Se\n0.949810 0.100474 0.449847 Se\n0.066314 0.066680 0.216774 Se\n0.785037 0.432095 0.283048 Se\n0.433901 0.283363 0.283612 Se\n0.050481 0.550419 0.049828 Se\n0.400064 0.399447 0.049889 Se\n0.767010 0.116398 0.116741 Se\n0.215286 0.717554 0.215668 Se\n0.615640 0.766429 0.117054 Se\n",
"nsites": 42,
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],
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"volume": 1059.1938187977369,
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"formula_full": "Ca2 Ce16 Se24",
"formula_reduced": "Ca(Ce2Se3)4",
"formula_anonymous": "AB8C12",
"energy": -271.94341292,
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"spacegroup": 9
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{
"id": "mp-554462",
"created_at": "2022-09-04T14:46:42.316910Z",
"structure_string": "Ti2 S2\n1.0\n1.627005 -2.818055 0.000000\n1.627005 2.818055 0.000000\n0.000000 0.000000 6.483868\nTi S\n2 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.333333 0.666667 0.250000 S\n0.666667 0.333333 0.750000 S\n",
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"volume": 59.45693437491833,
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"formula_full": "Ti2 S2",
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{
"id": "mp-1032873",
"created_at": "2022-09-04T14:46:41.890695Z",
"structure_string": "Mg6 Mn1 Cu1 O8\n1.0\n8.682989 0.000000 0.000000\n0.000000 4.259809 0.000000\n0.000000 0.000000 4.259809\nMg Mn Cu O\n6 1 1 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.252270 0.000000 0.500000 Mg\n0.747730 0.000000 0.500000 Mg\n0.252270 0.500000 0.000000 Mg\n0.747730 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Cu\n0.255074 0.000000 0.000000 O\n0.744926 0.000000 0.000000 O\n0.256790 0.500000 0.500000 O\n0.743210 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
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"structure_string": "Er1 Ni5\n1.0\n2.419907 -4.191401 0.000000\n2.419907 4.191401 0.000000\n0.000000 0.000000 3.951320\nEr Ni\n1 5\ndirect\n0.000000 0.000000 0.000000 Er\n0.000000 0.500000 0.500000 Ni\n0.333333 0.666667 0.000000 Ni\n0.666667 0.333333 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n",
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{
"id": "mp-755566",
"created_at": "2022-09-04T14:46:41.893201Z",
"structure_string": "Li8 Cr4 O8\n1.0\n0.000669 0.583598 5.484978\n0.003161 6.294413 0.621990\n-5.864243 0.002928 0.000444\nLi Cr O\n8 4 8\ndirect\n0.631444 0.327556 0.499900 Li\n0.631439 0.827558 0.750007 Li\n0.631442 0.327560 0.999908 Li\n0.631443 0.827556 0.250017 Li\n0.368563 0.672443 0.499901 Li\n0.368564 0.172442 0.750011 Li\n0.368565 0.672441 0.999910 Li\n0.368562 0.172442 0.250017 Li\n0.000001 0.500000 0.247701 Cr\n0.999997 0.999997 0.502376 Cr\n0.999992 0.500008 0.747733 Cr\n0.999992 0.999996 0.002342 Cr\n0.259783 0.387710 0.498910 O\n0.259793 0.887711 0.751138 O\n0.259795 0.387712 0.998906 O\n0.259783 0.887712 0.251133 O\n0.740217 0.612289 0.498910 O\n0.740201 0.112290 0.751138 O\n0.740209 0.612287 0.998906 O\n0.740219 0.112287 0.251134 O\n",
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"formula_full": "Li8 Cr4 O8",
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{
"id": "mp-737625",
"created_at": "2022-09-04T14:46:41.896383Z",
"structure_string": "K4 Sb4 As4 O16 F8\n1.0\n7.936081 0.000000 0.000000\n0.000000 7.174805 0.000000\n0.000000 1.561260 10.770041\nK Sb As O F\n4 4 4 16 8\ndirect\n0.583439 0.248169 0.975570 K\n0.083439 0.751831 0.524430 K\n0.416561 0.751831 0.024430 K\n0.916561 0.248169 0.475570 K\n0.614765 0.768282 0.357268 Sb\n0.114765 0.231718 0.142732 Sb\n0.385235 0.231718 0.642732 Sb\n0.885235 0.768282 0.857268 Sb\n0.551141 0.678994 0.675625 As\n0.051141 0.321006 0.824375 As\n0.448859 0.321006 0.324375 As\n0.948859 0.678994 0.175625 As\n0.734981 0.742296 0.191508 O\n0.234981 0.257704 0.308492 O\n0.265019 0.257704 0.808492 O\n0.765019 0.742296 0.691508 O\n0.577276 0.233357 0.225077 O\n0.077276 0.766643 0.274923 O\n0.422724 0.766643 0.774923 O\n0.922724 0.233357 0.725077 O\n0.556580 0.430864 0.687514 O\n0.056580 0.569136 0.812486 O\n0.443420 0.569136 0.312486 O\n0.943420 0.430864 0.187514 O\n0.507479 0.227606 0.477128 O\n0.007479 0.772394 0.022872 O\n0.492521 0.772394 0.522872 O\n0.992521 0.227606 0.977128 O\n0.765164 0.570561 0.437773 F\n0.265164 0.429439 0.062227 F\n0.234836 0.429439 0.562227 F\n0.734836 0.570561 0.937773 F\n0.706966 0.942658 0.906454 F\n0.206966 0.057342 0.593546 F\n0.293034 0.057342 0.093546 F\n0.793034 0.942658 0.406454 F\n",
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{
"id": "mp-767927",
"created_at": "2022-09-04T14:46:41.896666Z",
"structure_string": "Li8 Ti2 V8 Cr8 O36\n1.0\n2.976134 0.000000 0.000000\n0.000000 8.963471 0.000000\n0.000000 0.000000 24.956228\nLi Ti V Cr O\n8 2 8 8 36\ndirect\n0.000000 0.933734 0.993682 Li\n0.000000 0.955503 0.190168 Li\n0.000000 0.044497 0.690168 Li\n0.000000 0.066266 0.493682 Li\n0.000000 0.434814 0.509592 Li\n0.000000 0.459232 0.312973 Li\n0.000000 0.540768 0.812973 Li\n0.000000 0.565186 0.009592 Li\n0.000000 0.244072 0.397518 Ti\n0.000000 0.755928 0.897518 Ti\n0.000000 0.750886 0.499898 V\n0.000000 0.746855 0.102939 V\n0.500000 0.895643 0.802827 V\n0.500000 0.104357 0.302827 V\n0.000000 0.253145 0.602939 V\n0.000000 0.249114 0.999898 V\n0.500000 0.393005 0.696108 V\n0.500000 0.606995 0.196108 V\n0.000000 0.767895 0.309905 Cr\n0.500000 0.898740 0.586762 Cr\n0.500000 0.101260 0.086762 Cr\n0.000000 0.232105 0.809905 Cr\n0.000000 0.266546 0.188930 Cr\n0.500000 0.397356 0.913797 Cr\n0.500000 0.602644 0.413797 Cr\n0.000000 0.733454 0.688930 Cr\n0.000000 0.751261 0.424275 O\n0.000000 0.751633 0.576578 O\n0.500000 0.809366 0.941907 O\n0.500000 0.797537 0.160115 O\n0.500000 0.867459 0.665171 O\n0.000000 0.839774 0.756592 O\n0.500000 0.901434 0.505180 O\n0.500000 0.901792 0.284764 O\n0.000000 0.937432 0.854109 O\n0.000000 0.951141 0.086251 O\n0.000000 0.048859 0.586251 O\n0.000000 0.062568 0.354109 O\n0.500000 0.098208 0.784764 O\n0.500000 0.098566 0.005180 O\n0.000000 0.160226 0.256592 O\n0.500000 0.132541 0.165171 O\n0.500000 0.202463 0.660115 O\n0.500000 0.190634 0.441907 O\n0.000000 0.248367 0.076578 O\n0.000000 0.248739 0.924275 O\n0.500000 0.308045 0.557298 O\n0.500000 0.295993 0.340224 O\n0.500000 0.364175 0.835160 O\n0.000000 0.342135 0.742982 O\n0.500000 0.399159 0.995492 O\n0.500000 0.402897 0.211794 O\n0.000000 0.431925 0.643733 O\n0.000000 0.453528 0.413274 O\n0.000000 0.546472 0.913274 O\n0.000000 0.568075 0.143733 O\n0.500000 0.597103 0.711794 O\n0.500000 0.600841 0.495492 O\n0.000000 0.657865 0.242982 O\n0.500000 0.635825 0.335160 O\n0.500000 0.704007 0.840224 O\n0.500000 0.691955 0.057298 O\n",
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"elements": [
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],
"chemical_system": "Cr-Li-O-Ti-V",
"density": 3.8679493552576236,
"density_atomic": 0.0931288083165434,
"volume": 665.7445866725036,
"volume_molar": 6.466463888951351,
"formula_full": "Li8 Ti2 V8 Cr8 O36",
"formula_reduced": "Li4TiV4Cr4O18",
"formula_anonymous": "AB4C4D4E18",
"energy": -512.61741633,
"energy_per_atom": -8.268022844032258,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -458.29341633,
"band_gap": 1.318,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0409585,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.267000Z",
"spacegroup": 26
},
{
"id": "mp-38280",
"created_at": "2022-09-04T14:46:41.926705Z",
"structure_string": "Li2 Ti2 O4\n1.0\n-2.044745 2.044745 4.238871\n2.044745 -2.044745 4.238871\n2.044745 2.044745 -4.238871\nLi Ti O\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.250000 0.500000 Li\n0.500000 0.500000 0.000000 Ti\n0.250000 0.750000 0.500000 Ti\n0.750194 0.750194 0.000000 O\n0.999806 0.499806 0.500000 O\n0.500194 0.000194 0.500000 O\n0.249806 0.249806 0.000000 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Ti",
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],
"chemical_system": "Li-O-Ti",
"density": 4.066720630309039,
"density_atomic": 0.1128499798438846,
"volume": 70.89057535559253,
"volume_molar": 5.3364127918595665,
"formula_full": "Li2 Ti2 O4",
"formula_reduced": "LiTiO2",
"formula_anonymous": "ABC2",
"energy": -63.23524707,
"energy_per_atom": -7.90440588375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.48724707,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.8e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.557000Z",
"spacegroup": 141
}
]
}