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{
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{
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{
"id": "mp-1206248",
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"structure_string": "Nd2 Ge3 Ir3\n1.0\n2.850985 0.000000 0.000000\n0.000000 2.850985 0.000000\n0.000000 0.000000 21.205907\nNd Ge Ir\n2 3 3\ndirect\n0.500000 0.500000 0.760003 Nd\n0.500000 0.500000 0.239997 Nd\n0.500000 0.500000 0.387785 Ge\n0.500000 0.500000 0.612215 Ge\n0.500000 0.500000 0.000000 Ge\n0.500000 0.500000 0.113493 Ir\n0.500000 0.500000 0.886507 Ir\n0.500000 0.500000 0.500000 Ir\n",
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{
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{
"id": "mp-1214211",
"created_at": "2022-09-04T14:45:31.738685Z",
"structure_string": "C12 S12 O8\n1.0\n5.888255 0.000000 0.000000\n0.000000 6.548437 0.000000\n0.000000 5.016292 16.952705\nC S O\n12 12 8\ndirect\n0.908154 0.610065 0.115329 C\n0.091846 0.389935 0.884671 C\n0.408154 0.389935 0.384671 C\n0.591846 0.610065 0.615329 C\n0.169156 0.943284 0.115951 C\n0.830844 0.056716 0.884049 C\n0.669156 0.056716 0.384049 C\n0.330844 0.943284 0.615951 C\n0.812711 0.704216 0.180646 C\n0.187289 0.295784 0.819354 C\n0.312711 0.295784 0.319354 C\n0.687289 0.704216 0.680646 C\n0.158101 0.741360 0.069216 S\n0.841899 0.258640 0.930784 S\n0.658101 0.258640 0.430784 S\n0.341899 0.741360 0.569216 S\n0.962465 0.933716 0.187832 S\n0.037535 0.066284 0.812168 S\n0.462465 0.066284 0.312168 S\n0.537535 0.933716 0.687832 S\n0.860176 0.869101 0.405865 S\n0.139824 0.130899 0.594135 S\n0.360176 0.130899 0.094135 S\n0.639824 0.869101 0.905865 S\n0.649237 0.627987 0.220539 O\n0.350763 0.372013 0.779461 O\n0.149237 0.372013 0.279461 O\n0.850763 0.627987 0.720539 O\n0.816892 0.463763 0.098007 O\n0.183108 0.536237 0.901993 O\n0.316892 0.536237 0.401993 O\n0.683108 0.463763 0.598007 O\n",
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{
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"structure_string": "K3 Ag3 As2\n1.0\n7.387329 -3.050390 0.000000\n7.387329 3.050390 0.000000\n6.127756 0.000000 5.131093\nK Ag As\n3 3 2\ndirect\n0.091200 0.091200 0.091200 K\n0.908800 0.908800 0.908800 K\n0.500000 0.500000 0.500000 K\n0.000000 0.500000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n0.500000 0.000000 0.500000 Ag\n0.754348 0.754348 0.754348 As\n0.245652 0.245652 0.245652 As\n",
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{
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"structure_string": "Sc6 Fe4 Si6\n1.0\n1.973583 -4.963897 0.000000\n1.973583 4.963897 0.000000\n0.000000 0.000000 12.895738\nSc Fe Si\n6 4 6\ndirect\n0.638876 0.361124 0.750000 Sc\n0.919489 0.080511 0.612690 Sc\n0.919489 0.080511 0.887310 Sc\n0.080511 0.919489 0.112690 Sc\n0.361124 0.638876 0.250000 Sc\n0.080511 0.919489 0.387310 Sc\n0.785697 0.214303 0.082142 Fe\n0.214303 0.785697 0.582142 Fe\n0.785697 0.214303 0.417858 Fe\n0.214303 0.785697 0.917858 Fe\n0.671418 0.328582 0.250000 Si\n0.383131 0.616869 0.459401 Si\n0.383131 0.616869 0.040599 Si\n0.616869 0.383131 0.540599 Si\n0.328582 0.671418 0.750000 Si\n0.616869 0.383131 0.959401 Si\n",
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{
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{
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"structure_string": "Li3 Nd2 Sb3\n1.0\n3.219424 0.000000 0.000000\n0.000000 3.219424 0.000000\n0.000000 0.000000 23.476581\nLi Nd Sb\n3 2 3\ndirect\n0.500000 0.500000 0.500000 Li\n0.500000 0.500000 0.118301 Li\n0.500000 0.500000 0.881699 Li\n0.500000 0.500000 0.740876 Nd\n0.500000 0.500000 0.259124 Nd\n0.500000 0.500000 0.388446 Sb\n0.500000 0.500000 0.611554 Sb\n0.500000 0.500000 0.000000 Sb\n",
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{
"id": "mp-29994",
"created_at": "2022-09-04T14:41:51.655553Z",
"structure_string": "La24 C16 Br24\n1.0\n5.838830 -8.671537 0.000000\n5.838830 8.671537 0.000000\n0.000000 0.000000 17.306371\nLa C Br\n24 16 24\ndirect\n0.165146 0.834854 0.250000 La\n0.834854 0.165146 0.750000 La\n0.983970 0.449448 0.603683 La\n0.016030 0.550552 0.103683 La\n0.449448 0.983970 0.396317 La\n0.550552 0.016030 0.896317 La\n0.225008 0.252434 0.395227 La\n0.774992 0.747566 0.895227 La\n0.252434 0.225008 0.604773 La\n0.747566 0.774992 0.104773 La\n0.608757 0.322316 0.517109 La\n0.391243 0.677684 0.017109 La\n0.322316 0.608757 0.482891 La\n0.677684 0.391243 0.982891 La\n0.884435 0.141119 0.497402 La\n0.115565 0.858881 0.997402 La\n0.141119 0.884435 0.502598 La\n0.858881 0.115565 0.002598 La\n0.375257 0.624743 0.250000 La\n0.624743 0.375257 0.750000 La\n0.987647 0.479936 0.875649 La\n0.012353 0.520064 0.375649 La\n0.479936 0.987647 0.124351 La\n0.520064 0.012353 0.624351 La\n0.859583 0.663149 0.023836 C\n0.140417 0.336851 0.523836 C\n0.663149 0.859583 0.976164 C\n0.336851 0.140417 0.476164 C\n0.913400 0.599715 0.968250 C\n0.086600 0.400285 0.468250 C\n0.599715 0.913400 0.031750 C\n0.400285 0.086600 0.531750 C\n0.713019 0.273088 0.650255 C\n0.286981 0.726912 0.150255 C\n0.273088 0.713019 0.349745 C\n0.726912 0.286981 0.849745 C\n0.783913 0.226339 0.905136 C\n0.216087 0.773660 0.405136 C\n0.226340 0.783913 0.094864 C\n0.773660 0.216087 0.594864 C\n0.244525 0.731689 0.629289 Br\n0.755475 0.268311 0.129289 Br\n0.731689 0.244525 0.370711 Br\n0.268311 0.755475 0.870711 Br\n0.857387 0.616665 0.502892 Br\n0.142613 0.383335 0.002892 Br\n0.616665 0.857387 0.497108 Br\n0.383335 0.142613 0.997108 Br\n0.134563 0.369287 0.740754 Br\n0.865437 0.630713 0.240754 Br\n0.369287 0.134563 0.259246 Br\n0.630713 0.865437 0.759246 Br\n0.505744 0.494276 0.383928 Br\n0.494256 0.505724 0.883928 Br\n0.494276 0.505744 0.616072 Br\n0.505724 0.494256 0.116072 Br\n0.897638 0.632311 0.742358 Br\n0.102362 0.367689 0.242358 Br\n0.632311 0.897638 0.257642 Br\n0.367689 0.102362 0.757642 Br\n0.024686 0.013530 0.131030 Br\n0.975314 0.986470 0.631030 Br\n0.013530 0.024686 0.868970 Br\n0.986470 0.975314 0.368970 Br\n",
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"band_gap": 0.0369000000000001,
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"is_magnetic": false,
"total_magnetization": 0.4346676,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.541000Z",
"spacegroup": 20
},
{
"id": "mp-1206186",
"created_at": "2022-09-04T14:41:54.325535Z",
"structure_string": "Dy2 Si3 Pt3\n1.0\n2.793144 0.000000 0.000000\n0.000000 2.793144 0.000000\n0.000000 0.000000 20.700010\nDy Si Pt\n2 3 3\ndirect\n0.500000 0.500000 0.752317 Dy\n0.500000 0.500000 0.247683 Dy\n0.500000 0.500000 0.386786 Si\n0.500000 0.500000 0.613214 Si\n0.500000 0.500000 0.000000 Si\n0.500000 0.500000 0.115289 Pt\n0.500000 0.500000 0.884711 Pt\n0.500000 0.500000 0.500000 Pt\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Dy",
"Si",
"Pt"
],
"chemical_system": "Dy-Pt-Si",
"density": 10.22587286722036,
"density_atomic": 0.04953735102036603,
"volume": 161.49430349456924,
"volume_molar": 12.156767844780699,
"formula_full": "Dy2 Si3 Pt3",
"formula_reduced": "Dy2(SiPt)3",
"formula_anonymous": "A2B3C3",
"energy": -40.4664983,
"energy_per_atom": -5.0583122875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.6794983,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.48e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.156000Z",
"spacegroup": 123
},
{
"id": "mp-1215790",
"created_at": "2022-09-04T14:41:08.180122Z",
"structure_string": "Zr4 Ti6 Sn6\n1.0\n0.000000 0.000000 -5.706335\n-8.338365 0.002143 0.000000\n-4.171038 7.220165 0.000000\nZr Ti Sn\n4 6 6\ndirect\n0.499999 0.333320 0.333326 Zr\n0.499999 0.666674 0.666680 Zr\n0.999999 0.666680 0.666674 Zr\n0.999999 0.333326 0.333320 Zr\n0.749994 0.259607 0.740393 Ti\n0.750004 0.740497 0.999888 Ti\n0.750004 0.000112 0.259503 Ti\n0.249994 0.740393 0.259607 Ti\n0.250004 0.259503 0.000112 Ti\n0.250004 0.999888 0.740497 Ti\n0.749997 0.623660 0.376340 Sn\n0.750002 0.376466 0.999971 Sn\n0.750002 0.000029 0.623534 Sn\n0.249997 0.376340 0.623660 Sn\n0.250002 0.623534 0.000029 Sn\n0.250002 0.999971 0.376466 Sn\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Zr",
"Ti",
"Sn"
],
"chemical_system": "Sn-Ti-Zr",
"density": 6.595635324149055,
"density_atomic": 0.04657996723719747,
"volume": 343.49530386150303,
"volume_molar": 12.928606689080894,
"formula_full": "Zr4 Ti6 Sn6",
"formula_reduced": "Zr2(TiSn)3",
"formula_anonymous": "A2B3C3",
"energy": -110.8015064,
"energy_per_atom": -6.92509415,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.8015064,
"band_gap": 0.0,
"is_gap_direct": false,
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"total_magnetization": 0.0220941,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.168000Z",
"spacegroup": 193
}
]
}