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{
"id": "mp-724857",
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"structure_string": "Na8 La4 Si4 O20\n1.0\n6.750098 0.000000 0.000000\n0.000000 7.549546 0.000000\n0.000000 0.000000 9.592651\nNa La Si O\n8 4 4 20\ndirect\n0.873325 0.532978 0.334010 Na\n0.626675 0.967022 0.834010 Na\n0.126675 0.032978 0.665990 Na\n0.373325 0.467022 0.165990 Na\n0.126675 0.467022 0.665990 Na\n0.373325 0.032978 0.165990 Na\n0.873325 0.967022 0.334010 Na\n0.626675 0.532978 0.834010 Na\n0.383878 0.750000 0.455267 La\n0.116122 0.750000 0.955267 La\n0.616122 0.250000 0.544733 La\n0.883878 0.250000 0.044733 La\n0.683242 0.750000 0.100284 Si\n0.816758 0.750000 0.600284 Si\n0.316758 0.250000 0.899716 Si\n0.183242 0.250000 0.399716 Si\n0.819977 0.574567 0.061374 O\n0.680023 0.925433 0.561374 O\n0.180023 0.074567 0.938626 O\n0.319977 0.425433 0.438626 O\n0.180023 0.425433 0.938626 O\n0.319977 0.074567 0.438626 O\n0.819977 0.925433 0.061374 O\n0.680023 0.574567 0.561374 O\n0.478036 0.750000 0.005934 O\n0.021964 0.750000 0.505934 O\n0.521964 0.250000 0.994066 O\n0.978036 0.250000 0.494066 O\n0.629100 0.750000 0.266751 O\n0.870900 0.750000 0.766751 O\n0.370900 0.250000 0.733249 O\n0.129100 0.250000 0.233249 O\n0.209676 0.750000 0.213105 O\n0.290324 0.750000 0.713105 O\n0.790324 0.250000 0.786895 O\n0.709676 0.250000 0.286895 O\n",
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{
"id": "mp-568052",
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"formula_full": "K4 Ga6",
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"formula_anonymous": "A2B3",
"energy": -24.07395546,
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"updated_at": "2021-11-28T01:34:59.598000Z",
"spacegroup": 139
},
{
"id": "mp-1173431",
"created_at": "2022-09-04T14:40:33.915756Z",
"structure_string": "Nb2 Fe2 Ni2 O8 F4\n1.0\n3.100297 0.000000 0.000000\n0.000000 4.768779 0.029933\n0.000000 0.074984 14.245473\nNb Fe Ni O F\n2 2 2 8 4\ndirect\n0.500000 0.511559 0.162086 Nb\n0.500000 0.508172 0.494507 Nb\n0.000000 0.007809 0.325622 Fe\n0.000000 0.009222 0.657273 Fe\n0.000000 0.996756 0.005401 Ni\n0.500000 0.497584 0.836097 Ni\n0.000000 0.309339 0.105144 O\n0.000000 0.693134 0.234849 O\n0.000000 0.303098 0.438621 O\n0.000000 0.684711 0.568768 O\n0.500000 0.200015 0.270603 O\n0.500000 0.797705 0.068695 O\n0.500000 0.189495 0.600758 O\n0.500000 0.799883 0.402829 O\n0.000000 0.293040 0.766907 F\n0.000000 0.698221 0.895861 F\n0.500000 0.197517 0.934161 F\n0.500000 0.802739 0.731820 F\n",
"nsites": 18,
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"formula_full": "Nb2 Fe2 Ni2 O8 F4",
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{
"id": "mp-1221877",
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"structure_string": "Mn9 Zn3 O16\n1.0\n5.862935 0.000000 0.000000\n0.000000 5.862935 0.000000\n0.000000 0.000000 9.351382\nMn Zn O\n9 3 16\ndirect\n0.000000 0.249079 0.873230 Mn\n0.500000 0.750677 0.376551 Mn\n0.750677 0.500000 0.623449 Mn\n0.249079 0.000000 0.126770 Mn\n0.750921 0.000000 0.126770 Mn\n0.249323 0.500000 0.623449 Mn\n0.000000 0.750921 0.873230 Mn\n0.500000 0.249323 0.376551 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Zn\n0.500000 0.000000 0.749380 Zn\n0.000000 0.500000 0.250620 Zn\n0.000000 0.226953 0.118866 O\n0.500000 0.724903 0.619257 O\n0.778699 0.500000 0.865532 O\n0.274549 0.000000 0.370724 O\n0.221301 0.500000 0.865532 O\n0.725451 0.000000 0.370724 O\n0.000000 0.773047 0.118866 O\n0.500000 0.275097 0.619257 O\n0.000000 0.274549 0.629276 O\n0.500000 0.778699 0.134468 O\n0.226953 0.000000 0.881134 O\n0.724903 0.500000 0.380743 O\n0.773047 0.000000 0.881134 O\n0.275097 0.500000 0.380743 O\n0.000000 0.725451 0.629276 O\n0.500000 0.221301 0.134468 O\n",
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"density": 4.890317745630301,
"density_atomic": 0.08710680299705861,
"volume": 321.444468590421,
"volume_molar": 6.913513701338979,
"formula_full": "Mn9 Zn3 O16",
"formula_reduced": "Mn9Zn3O16",
"formula_anonymous": "A3B9C16",
"energy": -221.10850776,
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"spacegroup": 115
},
{
"id": "mp-1186186",
"created_at": "2022-09-04T14:40:33.942098Z",
"structure_string": "Na2 Tb6\n1.0\n3.615079 -6.261501 0.000000\n3.615079 6.261501 0.000000\n0.000000 0.000000 5.770534\nNa Tb\n2 6\ndirect\n0.333333 0.666667 0.750000 Na\n0.666667 0.333333 0.250000 Na\n0.328187 0.164094 0.750000 Tb\n0.835906 0.164094 0.750000 Tb\n0.164094 0.835906 0.250000 Tb\n0.835906 0.671813 0.750000 Tb\n0.164094 0.328187 0.250000 Tb\n0.671813 0.835906 0.250000 Tb\n",
"nsites": 8,
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"elements": [
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"Tb"
],
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"density": 6.353359006505577,
"density_atomic": 0.03062300043194939,
"volume": 261.24154678368785,
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"formula_full": "Na2 Tb6",
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"energy": -28.02453718,
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},
{
"id": "mp-755735",
"created_at": "2022-09-04T14:40:33.950982Z",
"structure_string": "Li2 Co4 O3 F8\n1.0\n5.054389 0.000000 0.000000\n-0.767506 6.493544 0.000000\n-1.671393 -2.413594 6.179254\nLi Co O F\n2 4 3 8\ndirect\n0.677869 0.184001 0.405185 Li\n0.322131 0.815999 0.594815 Li\n0.901538 0.248477 0.969382 Co\n0.345646 0.376795 0.772088 Co\n0.654354 0.623205 0.227912 Co\n0.098462 0.751523 0.030618 Co\n0.000000 0.000000 0.000000 O\n0.738158 0.536048 0.956212 O\n0.261842 0.463952 0.043788 O\n0.492515 0.109664 0.807250 F\n0.945711 0.199049 0.667281 F\n0.379234 0.293475 0.499249 F\n0.805203 0.350498 0.248643 F\n0.194797 0.649502 0.751357 F\n0.620766 0.706525 0.500751 F\n0.054289 0.800951 0.332719 F\n0.507485 0.890336 0.192750 F\n",
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"elements": [
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],
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{
"id": "mp-1023139",
"created_at": "2022-09-04T14:40:34.489481Z",
"structure_string": "Cs2 Ca2 Mg12\n1.0\n5.545326 0.000000 0.000000\n0.000000 7.126422 0.000000\n0.000000 0.000000 12.418096\nCs Ca Mg\n2 2 12\ndirect\n0.500000 0.500000 0.160622 Cs\n0.500000 0.000000 0.660622 Cs\n0.000000 0.500000 0.345251 Ca\n0.000000 0.000000 0.845251 Ca\n0.000000 0.778158 0.080451 Mg\n0.000000 0.221842 0.080451 Mg\n0.000000 0.000000 0.332750 Mg\n0.500000 0.247687 0.417048 Mg\n0.500000 0.752313 0.417048 Mg\n0.500000 0.000000 0.166378 Mg\n0.000000 0.278158 0.580451 Mg\n0.000000 0.721842 0.580451 Mg\n0.000000 0.500000 0.832750 Mg\n0.500000 0.747687 0.917048 Mg\n0.500000 0.252313 0.917048 Mg\n0.500000 0.500000 0.666378 Mg\n",
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],
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{
"id": "mp-6805",
"created_at": "2022-09-04T14:40:33.874294Z",
"structure_string": "K12 Ga8 P12 O48\n1.0\n8.552704 0.000000 0.000000\n0.000000 8.879042 0.000000\n0.000000 0.000000 17.247748\nK Ga P O\n12 8 12 48\ndirect\n0.595739 0.454762 0.644792 K\n0.095739 0.545238 0.355208 K\n0.095739 0.045238 0.144792 K\n0.595739 0.954762 0.855208 K\n0.123301 0.009088 0.900783 K\n0.623301 0.990912 0.099217 K\n0.623301 0.490912 0.400783 K\n0.123301 0.509088 0.599217 K\n0.403031 0.173107 0.509476 K\n0.903031 0.826893 0.490524 K\n0.903031 0.326893 0.009476 K\n0.403031 0.673107 0.990524 K\n0.939019 0.133414 0.668557 Ga\n0.439019 0.866586 0.331443 Ga\n0.439019 0.366586 0.168557 Ga\n0.939019 0.633414 0.831443 Ga\n0.427081 0.346747 0.840222 Ga\n0.927081 0.653253 0.159778 Ga\n0.927081 0.153253 0.340222 Ga\n0.427081 0.846747 0.659778 Ga\n0.287652 0.152302 0.713377 P\n0.787652 0.847698 0.286623 P\n0.787652 0.347698 0.213377 P\n0.287652 0.652302 0.786623 P\n0.796108 0.298869 0.813538 P\n0.296108 0.701131 0.186462 P\n0.296108 0.201131 0.313538 P\n0.796108 0.798869 0.686462 P\n0.865826 0.262861 0.502735 P\n0.365826 0.737139 0.497265 P\n0.365826 0.237139 0.002735 P\n0.865826 0.762861 0.997265 P\n0.695273 0.768300 0.972520 O\n0.195273 0.231700 0.027480 O\n0.195273 0.731700 0.472520 O\n0.695273 0.268300 0.527480 O\n0.891606 0.623668 0.056084 O\n0.391606 0.376332 0.943916 O\n0.391606 0.876332 0.556084 O\n0.891606 0.123668 0.443916 O\n0.929223 0.906491 0.033787 O\n0.429223 0.093509 0.966213 O\n0.429223 0.593509 0.533787 O\n0.929223 0.406491 0.466213 O\n0.976631 0.719002 0.926516 O\n0.476631 0.280998 0.073484 O\n0.476631 0.780998 0.426516 O\n0.976631 0.219002 0.573484 O\n0.810452 0.967121 0.659679 O\n0.310452 0.032879 0.340321 O\n0.310452 0.532879 0.159679 O\n0.129267 0.564626 0.795565 O\n0.810452 0.467121 0.840321 O\n0.356156 0.209611 0.227261 O\n0.356156 0.709611 0.272739 O\n0.856156 0.290389 0.727261 O\n0.616306 0.765581 0.691282 O\n0.116306 0.234419 0.308718 O\n0.116306 0.734419 0.191282 O\n0.616306 0.265581 0.808718 O\n0.875077 0.689535 0.632412 O\n0.375077 0.310465 0.367588 O\n0.375077 0.810465 0.132412 O\n0.875077 0.189535 0.867588 O\n0.285910 0.210109 0.799533 O\n0.785910 0.789891 0.200467 O\n0.785910 0.289891 0.299533 O\n0.285910 0.710109 0.700467 O\n0.420197 0.030142 0.709696 O\n0.920197 0.969858 0.290304 O\n0.920197 0.469858 0.209696 O\n0.420197 0.530142 0.790304 O\n0.313485 0.275507 0.654416 O\n0.813485 0.724493 0.345584 O\n0.813485 0.224493 0.154416 O\n0.313485 0.775507 0.845584 O\n0.129267 0.064626 0.704435 O\n0.629267 0.935374 0.295565 O\n0.629267 0.435374 0.204435 O\n0.856156 0.790389 0.772739 O\n",
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"formula_full": "K12 Ga8 P12 O48",
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"energy": -550.63662471,
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{
"id": "mp-777851",
"created_at": "2022-09-04T14:40:33.878368Z",
"structure_string": "Li6 Bi2 B4 O12\n1.0\n5.231029 0.000000 0.000000\n-0.122791 7.390885 0.000000\n-0.261670 -3.687039 7.784976\nLi Bi B O\n6 2 4 12\ndirect\n0.906349 0.268516 0.789654 Li\n0.672999 0.437386 0.569915 Li\n0.828386 0.442684 0.266284 Li\n0.171614 0.557316 0.733716 Li\n0.327001 0.562614 0.430085 Li\n0.093651 0.731484 0.210346 Li\n0.579699 0.024043 0.220891 Bi\n0.420301 0.975957 0.779109 Bi\n0.137303 0.196858 0.425863 B\n0.693060 0.656059 0.926673 B\n0.306940 0.343941 0.073327 B\n0.862697 0.803142 0.574137 B\n0.783405 0.002023 0.651263 O\n0.210777 0.267348 0.903877 O\n0.881607 0.236568 0.400272 O\n0.308233 0.351115 0.515703 O\n0.819221 0.516894 0.794644 O\n0.540094 0.259960 0.098310 O\n0.459906 0.740040 0.901690 O\n0.180779 0.483106 0.205356 O\n0.691767 0.648885 0.484297 O\n0.118393 0.763432 0.599728 O\n0.789223 0.732652 0.096123 O\n0.216595 0.997977 0.348737 O\n",
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}