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{
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"structure_string": "Na4 Co2 Ge2 O8\n1.0\n5.685549 0.000000 0.000000\n0.000000 5.407090 0.000000\n0.000000 5.409696 7.228652\nNa Co Ge O\n4 2 2 8\ndirect\n0.322906 0.239497 0.749042 Na\n0.177935 0.500032 0.992811 Na\n0.822065 0.500032 0.492811 Na\n0.677094 0.239497 0.249042 Na\n0.186168 0.001789 0.500391 Co\n0.813832 0.001789 0.000391 Co\n0.685002 0.760437 0.746369 Ge\n0.314998 0.760437 0.246369 Ge\n0.153422 0.876035 0.044071 O\n0.205416 0.414154 0.451575 O\n0.707429 0.062263 0.772226 O\n0.618033 0.703094 0.220316 O\n0.381967 0.703094 0.720316 O\n0.846578 0.876035 0.544071 O\n0.292571 0.062263 0.272226 O\n0.794584 0.414154 0.951575 O\n",
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{
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"structure_string": "Dy6 Fe2 B14\n1.0\n1.711263 -7.850831 0.000000\n1.711263 7.850831 0.000000\n0.000000 0.000000 9.308622\nDy Fe B\n6 2 14\ndirect\n0.895257 0.104743 0.440066 Dy\n0.104743 0.895257 0.559934 Dy\n0.895257 0.104743 0.059934 Dy\n0.104743 0.895257 0.940066 Dy\n0.243104 0.756896 0.250000 Dy\n0.756896 0.243104 0.750000 Dy\n0.054440 0.945560 0.250000 Fe\n0.945560 0.054440 0.750000 Fe\n0.727163 0.272837 0.467175 B\n0.272837 0.727163 0.532825 B\n0.727163 0.272837 0.032825 B\n0.272837 0.727163 0.967175 B\n0.629642 0.370358 0.153331 B\n0.370358 0.629642 0.846669 B\n0.629642 0.370358 0.346669 B\n0.370358 0.629642 0.653331 B\n0.521613 0.478387 0.098954 B\n0.478387 0.521613 0.901046 B\n0.521613 0.478387 0.401046 B\n0.478387 0.521613 0.598954 B\n0.459674 0.540326 0.250000 B\n0.540326 0.459674 0.750000 B\n",
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{
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"created_at": "2022-09-04T14:46:59.124737Z",
"structure_string": "Co2 Ni2 S8\n1.0\n5.566879 0.000000 0.000000\n0.000000 5.559190 0.000000\n0.000000 0.034962 5.585265\nCo Ni S\n2 2 8\ndirect\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.606288 0.106240 0.113897 S\n0.106288 0.393760 0.886103 S\n0.385392 0.614737 0.394402 S\n0.885392 0.885263 0.605598 S\n0.393712 0.893760 0.886103 S\n0.893712 0.606240 0.113897 S\n0.614608 0.385263 0.605598 S\n0.114608 0.114737 0.394402 S\n",
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"structure_string": "La2 Ti2 N2 O4\n1.0\n3.880605 0.000000 0.000000\n0.000000 5.641298 0.000000\n0.000000 0.000000 5.690486\nLa Ti N O\n2 2 2 4\ndirect\n0.000000 0.250000 0.234279 La\n0.000000 0.750000 0.765721 La\n0.500000 0.250000 0.730820 Ti\n0.500000 0.750000 0.269180 Ti\n0.500000 0.000000 0.500000 N\n0.500000 0.500000 0.500000 N\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.750000 0.219448 O\n0.000000 0.250000 0.780552 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Ti",
"N",
"O"
],
"chemical_system": "La-N-O-Ti",
"density": 6.205733620681191,
"density_atomic": 0.08027349279599244,
"volume": 124.57412343342358,
"volume_molar": 7.502029063696914,
"formula_full": "La2 Ti2 N2 O4",
"formula_reduced": "LaTiNO2",
"formula_anonymous": "ABCD2",
"energy": -92.16590544,
"energy_per_atom": -9.216590544,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.69590544000002,
"band_gap": 0.7556000000000012,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.44e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.744000Z",
"spacegroup": 51
},
{
"id": "mp-720126",
"created_at": "2022-09-04T14:46:59.028261Z",
"structure_string": "Na9 Cr6 P6 O24 F9\n1.0\n6.430403 0.000000 0.000000\n-0.005388 6.433538 0.000000\n-3.116634 -3.142837 16.366003\nNa Cr P O F\n9 6 6 24 9\ndirect\n0.897654 0.564788 0.666116 Na\n0.849332 0.103715 0.666866 Na\n0.306653 0.836439 0.665741 Na\n0.954077 0.954239 0.329818 Na\n0.303154 0.441438 0.333258 Na\n0.440622 0.985524 0.333711 Na\n0.283608 0.319708 0.999162 Na\n0.797390 0.420483 0.001821 Na\n0.546637 0.836078 0.004786 Na\n0.404843 0.395668 0.787182 Cr\n0.744140 0.725106 0.452963 Cr\n0.959793 0.936900 0.881597 Cr\n0.075569 0.060964 0.122432 Cr\n0.283012 0.274397 0.544175 Cr\n0.615257 0.604807 0.211277 Cr\n0.432358 0.921678 0.837771 P\n0.757432 0.251552 0.498032 P\n0.926738 0.418537 0.834013 P\n0.092612 0.590383 0.167444 P\n0.255289 0.752751 0.493283 P\n0.593222 0.094065 0.169507 P\n0.279952 0.950202 0.900031 O\n0.398198 0.702906 0.779995 O\n0.393619 0.082017 0.779528 O\n0.654494 0.949556 0.891694 O\n0.600751 0.264125 0.558356 O\n0.710217 0.380147 0.774305 O\n0.744130 0.033053 0.439834 O\n0.713094 0.413682 0.441432 O\n0.964719 0.256350 0.892153 O\n0.948061 0.633805 0.892778 O\n0.975290 0.289495 0.556798 O\n0.085337 0.393467 0.774422 O\n0.931059 0.601769 0.225210 O\n0.042118 0.716207 0.432279 O\n0.084677 0.370390 0.110334 O\n0.045921 0.746941 0.108225 O\n0.285851 0.588986 0.550391 O\n0.269776 0.969044 0.552044 O\n0.310392 0.635627 0.225798 O\n0.425368 0.737250 0.439050 O\n0.380384 0.046151 0.107496 O\n0.634194 0.926018 0.225193 O\n0.592688 0.307757 0.227928 O\n0.761178 0.085139 0.114624 O\n0.329705 0.338340 0.665629 F\n0.471360 0.452729 0.907463 F\n0.665922 0.680643 0.332075 F\n0.820189 0.785669 0.571977 F\n0.926103 0.879330 0.762179 F\n0.003474 0.016476 0.002065 F\n0.148539 0.108388 0.242189 F\n0.240394 0.207985 0.424068 F\n0.561860 0.547336 0.091501 F\n",
"nsites": 54,
"nelements": 5,
"elements": [
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"Cr",
"P",
"O",
"F"
],
"chemical_system": "Cr-F-Na-O-P",
"density": 3.089476959577253,
"density_atomic": 0.07975594614357329,
"volume": 677.0655055961781,
"volume_molar": 7.550710700816208,
"formula_full": "Na9 Cr6 P6 O24 F9",
"formula_reduced": "Na3Cr2P2O8F3",
"formula_anonymous": "A2B2C3D3E8",
"energy": -386.27657611,
"energy_per_atom": -7.153269927962963,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -353.63657611,
"band_gap": 2.2489,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.000093,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.898000Z",
"spacegroup": 1
}
]
}