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{
"id": "mp-638650",
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"structure_string": "Pr7 Fe1 I12\n1.0\n5.943402 -8.071303 0.000000\n5.943402 8.071303 0.000000\n-5.017650 0.000000 8.677163\nPr Fe I\n7 1 12\ndirect\n0.800822 0.529814 0.598936 Pr\n0.529814 0.598936 0.800822 Pr\n0.199178 0.470186 0.401064 Pr\n0.470186 0.401064 0.199178 Pr\n0.000000 0.000000 0.000000 Pr\n0.598936 0.800822 0.529814 Pr\n0.401064 0.199178 0.470186 Pr\n0.500000 0.500000 0.500000 Fe\n0.729616 0.184967 0.575621 I\n0.972039 0.891621 0.656672 I\n0.575621 0.729616 0.184967 I\n0.108379 0.343328 0.027961 I\n0.656672 0.972039 0.891621 I\n0.891621 0.656672 0.972039 I\n0.027961 0.108379 0.343328 I\n0.815033 0.424379 0.270384 I\n0.343328 0.027961 0.108379 I\n0.270384 0.815033 0.424379 I\n0.184967 0.575621 0.729616 I\n0.424379 0.270384 0.815033 I\n",
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{
"id": "mp-1221155",
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"formula_full": "Na8 Sr4 Ti2 P8",
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{
"id": "mp-1184580",
"created_at": "2022-09-04T14:48:24.887763Z",
"structure_string": "Hf1 Zn1 Rh2\n1.0\n0.000000 3.143646 3.143646\n3.143646 0.000000 3.143646\n3.143646 3.143646 0.000000\nHf Zn Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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"spacegroup": 225
},
{
"id": "mp-1185920",
"created_at": "2022-09-04T14:48:25.897920Z",
"structure_string": "Mg2 In4\n1.0\n1.626776 6.370502 0.000000\n-1.626776 6.370502 0.000000\n0.000000 2.058156 7.379844\nMg In\n2 4\ndirect\n0.360287 0.360287 0.027481 Mg\n0.639713 0.639713 0.972519 Mg\n0.027215 0.027215 0.706803 In\n0.304917 0.304917 0.647095 In\n0.695083 0.695083 0.352905 In\n0.972785 0.972785 0.293197 In\n",
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"formula_full": "Mg2 In4",
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},
{
"id": "mp-1211418",
"created_at": "2022-09-04T14:48:24.624924Z",
"structure_string": "Rb8 Pd12 Se8\n1.0\n9.622342 0.000000 0.000000\n4.811171 7.002488 0.000000\n4.811171 0.000000 12.257506\nRb Pd Se\n8 12 8\ndirect\n0.604091 0.244513 0.035486 Rb\n0.360423 0.755487 0.035486 Rb\n0.151396 0.244513 0.964514 Rb\n0.145909 0.255487 0.464514 Rb\n0.884090 0.755487 0.964514 Rb\n0.389577 0.744513 0.464514 Rb\n0.598604 0.255487 0.535486 Rb\n0.865910 0.744513 0.535486 Rb\n0.875000 0.250000 0.250000 Pd\n0.875000 0.750000 0.250000 Pd\n0.875000 0.250000 0.750000 Pd\n0.375000 0.750000 0.750000 Pd\n0.650217 0.140705 0.773488 Pd\n0.576295 0.859295 0.773488 Pd\n0.209078 0.140705 0.226512 Pd\n0.099783 0.359295 0.726512 Pd\n0.564410 0.859295 0.226512 Pd\n0.173705 0.640705 0.726512 Pd\n0.540922 0.359295 0.273488 Pd\n0.185590 0.640705 0.273488 Pd\n0.669323 0.544488 0.170074 Se\n0.160602 0.455512 0.170074 Se\n0.786188 0.544488 0.829926 Se\n0.080677 0.955512 0.329926 Se\n0.383886 0.455512 0.829926 Se\n0.589398 0.044488 0.329926 Se\n0.963812 0.955512 0.670074 Se\n0.366114 0.044488 0.670074 Se\n",
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"elements": [
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"chemical_system": "Pd-Rb-Se",
"density": 5.212262593536913,
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"volume": 825.914853029384,
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"formula_full": "Rb8 Pd12 Se8",
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"spacegroup": 70
},
{
"id": "mp-9197",
"created_at": "2022-09-04T14:48:26.307288Z",
"structure_string": "Li6 As2 O8\n1.0\n5.051517 0.000000 0.000000\n0.000000 5.469925 0.000000\n0.000000 0.000000 6.365529\nLi As O\n6 2 8\ndirect\n0.004626 0.163364 0.500000 Li\n0.504626 0.836636 0.000000 Li\n0.004407 0.670039 0.247758 Li\n0.504407 0.329961 0.252242 Li\n0.504407 0.329961 0.747758 Li\n0.004407 0.670039 0.752242 Li\n0.497609 0.828608 0.500000 As\n0.997609 0.171392 0.000000 As\n0.656005 0.176432 0.000000 O\n0.156005 0.823568 0.500000 O\n0.109542 0.320501 0.222229 O\n0.609542 0.679499 0.277771 O\n0.609542 0.679499 0.722229 O\n0.109542 0.320501 0.777771 O\n0.107061 0.872560 0.000000 O\n0.607061 0.127440 0.500000 O\n",
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"density": 3.016206440302241,
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"volume": 175.8885997591399,
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"formula_full": "Li6 As2 O8",
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"formula_anonymous": "AB3C4",
"energy": -96.68200578,
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"spacegroup": 31
},
{
"id": "mp-10846",
"created_at": "2022-09-04T14:48:29.210059Z",
"structure_string": "Ni4 As4 Se4\n1.0\n5.870653 0.000000 0.000000\n0.000000 5.870653 0.000000\n0.000000 0.000000 5.870653\nNi As Se\n4 4 4\ndirect\n0.003287 0.003287 0.003287 Ni\n0.496713 0.996713 0.503287 Ni\n0.503287 0.496713 0.996713 Ni\n0.996713 0.503287 0.496713 Ni\n0.623501 0.623501 0.623501 As\n0.876499 0.376499 0.123501 As\n0.123501 0.876499 0.376499 As\n0.376499 0.123501 0.876499 As\n0.378225 0.378225 0.378225 Se\n0.121775 0.621775 0.878225 Se\n0.878225 0.121775 0.621775 Se\n0.621775 0.878225 0.121775 Se\n",
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],
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"volume": 202.32951157644092,
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{
"id": "mp-1044088",
"created_at": "2022-09-04T14:48:29.470075Z",
"structure_string": "Bi12 O28\n1.0\n6.909348 0.000000 0.000000\n0.000000 7.939153 0.000000\n0.000000 0.000000 12.081792\nBi O\n12 28\ndirect\n0.241855 0.755314 0.037146 Bi\n0.741855 0.744686 0.962854 Bi\n0.758145 0.244686 0.537146 Bi\n0.258145 0.255314 0.462854 Bi\n0.243111 0.734486 0.750000 Bi\n0.743111 0.765514 0.250000 Bi\n0.756889 0.265514 0.250000 Bi\n0.256889 0.234485 0.750000 Bi\n0.741855 0.744686 0.537146 Bi\n0.241855 0.755314 0.462854 Bi\n0.258145 0.255314 0.037146 Bi\n0.758145 0.244686 0.962854 Bi\n0.561770 0.215462 0.108350 O\n0.061770 0.284538 0.891650 O\n0.438230 0.784538 0.608350 O\n0.938230 0.715462 0.391650 O\n0.438230 0.784538 0.891650 O\n0.938230 0.715462 0.108350 O\n0.561770 0.215462 0.391650 O\n0.061770 0.284538 0.608350 O\n0.949337 0.298841 0.107050 O\n0.449337 0.201159 0.892950 O\n0.050663 0.701159 0.607050 O\n0.550663 0.798841 0.392950 O\n0.050663 0.701159 0.892950 O\n0.550663 0.798841 0.107050 O\n0.949337 0.298841 0.392950 O\n0.449337 0.201159 0.607050 O\n0.152220 0.987430 0.750000 O\n0.652220 0.512570 0.250000 O\n0.847780 0.012570 0.250000 O\n0.347780 0.487430 0.750000 O\n0.316568 0.506991 0.416620 O\n0.816568 0.993009 0.583380 O\n0.683432 0.493009 0.916620 O\n0.183432 0.006991 0.083380 O\n0.683432 0.493009 0.583380 O\n0.183432 0.006991 0.416620 O\n0.316568 0.506991 0.083380 O\n0.816568 0.993009 0.916620 O\n",
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"formula_full": "Bi12 O28",
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"energy": -232.07071888,
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{
"id": "mp-1297691",
"created_at": "2022-09-04T14:48:25.043794Z",
"structure_string": "Li10 Mn4 Co2 O16\n1.0\n2.884342 0.184293 -0.089344\n-1.054992 19.132018 -0.928795\n0.175625 -0.117689 5.070664\nLi Mn Co O\n10 4 2 16\ndirect\n0.997434 0.125067 0.371777 Li\n0.002602 0.624919 0.878372 Li\n0.000065 0.374979 0.125047 Li\n0.000013 0.875020 0.625132 Li\n0.491832 0.126453 0.872084 Li\n0.508147 0.623556 0.377931 Li\n0.490305 0.246018 0.237987 Li\n0.503569 0.743778 0.746931 Li\n0.496334 0.006240 0.503010 Li\n0.509736 0.503980 0.012127 Li\n0.019091 0.502598 0.499332 Mn\n0.980937 0.247314 0.750689 Mn\n0.993790 0.003855 0.977716 Mn\n0.006213 0.746183 0.272025 Mn\n0.500011 0.374979 0.625039 Co\n0.499978 0.875034 0.125054 Co\n0.489744 0.054353 0.160429 O\n0.515045 0.554410 0.673833 O\n0.484913 0.195544 0.576199 O\n0.510277 0.695681 0.089417 O\n0.990900 0.195152 0.036402 O\n0.007920 0.691594 0.549667 O\n0.992040 0.058438 0.700187 O\n0.009114 0.554825 0.213672 O\n0.479367 0.309736 0.901401 O\n0.503468 0.806218 0.430121 O\n0.520632 0.440221 0.348613 O\n0.496540 0.943813 0.819785 O\n0.051307 0.434606 0.789688 O\n0.995728 0.933325 0.269665 O\n0.948723 0.315352 0.460335 O\n0.004226 0.816759 0.980332 O\n",
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"volume": 280.74552607300365,
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"formula_full": "Li10 Mn4 Co2 O16",
"formula_reduced": "Li5Mn2CoO8",
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{
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"structure_string": "Tl2 Cu4 O4\n1.0\n-2.790926 3.094674 4.527857\n2.790926 -3.094674 4.527857\n2.790926 3.094674 -4.527857\nTl Cu O\n2 4 4\ndirect\n0.143945 0.893945 0.250000 Tl\n0.856055 0.106055 0.750000 Tl\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.763701 0.298899 0.464802 O\n0.236299 0.701101 0.535198 O\n0.665903 0.701101 0.964802 O\n0.334097 0.298899 0.035198 O\n",
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"formula_full": "Tl2 Cu4 O4",
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"formula_anonymous": "AB2C2",
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{
"id": "mp-5589",
"created_at": "2022-09-04T14:48:22.745798Z",
"structure_string": "Sr1 Mn2 P2\n1.0\n1.925863 -3.335693 0.000000\n1.925863 3.335693 0.000000\n0.000000 0.000000 7.125747\nSr Mn P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.666667 0.333333 0.387774 Mn\n0.333333 0.666667 0.612226 Mn\n0.666667 0.333333 0.705941 P\n0.333333 0.666667 0.294059 P\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sr",
"Mn",
"P"
],
"chemical_system": "Mn-P-Sr",
"density": 4.70565654039031,
"density_atomic": 0.05461326572531887,
"volume": 91.55284771190648,
"volume_molar": 11.026882717998895,
"formula_full": "Sr1 Mn2 P2",
"formula_reduced": "Sr(MnP)2",
"formula_anonymous": "AB2C2",
"energy": -33.98223887,
"energy_per_atom": -6.796447774000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.98223887,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.1806021,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:40.287000Z",
"spacegroup": 164
},
{
"id": "mp-559390",
"created_at": "2022-09-04T14:48:26.602039Z",
"structure_string": "Ca6 Al12 O24\n1.0\n4.418013 -7.652223 0.000000\n4.418013 7.652223 0.000000\n0.000000 0.000000 8.202597\nCa Al O\n6 12 24\ndirect\n0.000000 0.000000 0.226259 Ca\n0.000000 0.000000 0.726259 Ca\n0.333333 0.666667 0.736889 Ca\n0.333333 0.666667 0.304233 Ca\n0.666667 0.333333 0.804233 Ca\n0.666667 0.333333 0.236889 Ca\n0.028134 0.343084 0.044232 Al\n0.318281 0.979135 0.436797 Al\n0.314950 0.971866 0.044232 Al\n0.660854 0.681719 0.436797 Al\n0.971866 0.656916 0.544232 Al\n0.681719 0.020865 0.936797 Al\n0.343084 0.314950 0.544232 Al\n0.656916 0.685050 0.044232 Al\n0.979135 0.660854 0.936797 Al\n0.339146 0.318281 0.936797 Al\n0.020865 0.339146 0.436797 Al\n0.685050 0.028134 0.544232 Al\n0.790606 0.582773 0.410013 O\n0.901864 0.447611 0.019224 O\n0.385036 0.264077 0.741344 O\n0.582773 0.792167 0.910013 O\n0.774293 0.886617 0.535363 O\n0.417227 0.207833 0.410013 O\n0.447611 0.545748 0.519224 O\n0.098136 0.552389 0.519224 O\n0.735923 0.120960 0.741344 O\n0.113383 0.887676 0.535363 O\n0.112324 0.225707 0.535363 O\n0.792167 0.209394 0.410013 O\n0.225707 0.113383 0.035363 O\n0.886617 0.112324 0.035363 O\n0.207833 0.790606 0.910013 O\n0.454252 0.901864 0.519224 O\n0.552389 0.454252 0.019224 O\n0.614964 0.735923 0.241344 O\n0.887676 0.774293 0.035363 O\n0.545748 0.098136 0.019224 O\n0.879040 0.614964 0.741344 O\n0.209394 0.417227 0.910013 O\n0.120960 0.385036 0.241344 O\n0.264077 0.879040 0.241344 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Ca",
"Al",
"O"
],
"chemical_system": "Al-Ca-O",
"density": 2.8390154510485806,
"density_atomic": 0.07572744648584319,
"volume": 554.6205761454225,
"volume_molar": 7.95238851890484,
"formula_full": "Ca6 Al12 O24",
"formula_reduced": "CaAl2O4",
"formula_anonymous": "AB2C4",
"energy": -320.47956924,
"energy_per_atom": -7.630465934285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -303.99156924,
"band_gap": 4.190300000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002153,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:40.251000Z",
"spacegroup": 173
}
]
}