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{
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{
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{
"id": "mp-1185765",
"created_at": "2022-09-04T14:46:42.799524Z",
"structure_string": "Mg2 Ir1 Au1\n1.0\n0.000000 3.199472 3.199472\n3.199472 0.000000 3.199472\n3.199472 3.199472 0.000000\nMg Ir Au\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Au\n",
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{
"id": "mp-1098527",
"created_at": "2022-09-04T14:46:58.142455Z",
"structure_string": "Cs1 Mg30 W1 O32\n1.0\n8.702564 0.000000 0.000000\n0.000000 8.702564 0.000000\n0.000000 0.000000 8.690828\nCs Mg W O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.249324 0.249324 0.000000 Mg\n0.750676 0.249324 0.000000 Mg\n0.249324 0.750676 0.000000 Mg\n0.750676 0.750676 0.000000 Mg\n0.249085 0.249085 0.500000 Mg\n0.750915 0.249085 0.500000 Mg\n0.249085 0.750915 0.500000 Mg\n0.750915 0.750915 0.500000 Mg\n0.253520 0.000000 0.255034 Mg\n0.746480 0.000000 0.255034 Mg\n0.245010 0.500000 0.254086 Mg\n0.754990 0.500000 0.254086 Mg\n0.253520 0.000000 0.744966 Mg\n0.746480 0.000000 0.744966 Mg\n0.245010 0.500000 0.745914 Mg\n0.754990 0.500000 0.745914 Mg\n0.000000 0.253520 0.255034 Mg\n0.500000 0.245010 0.254086 Mg\n0.000000 0.746480 0.255034 Mg\n0.500000 0.754990 0.254086 Mg\n0.000000 0.253520 0.744966 Mg\n0.500000 0.245010 0.745914 Mg\n0.000000 0.746480 0.744966 Mg\n0.500000 0.754990 0.745914 Mg\n0.500000 0.500000 0.000000 W\n0.000000 0.000000 0.285217 O\n0.500000 0.000000 0.257493 O\n0.000000 0.500000 0.257493 O\n0.500000 0.500000 0.253149 O\n0.000000 0.000000 0.714783 O\n0.500000 0.000000 0.742507 O\n0.000000 0.500000 0.742507 O\n0.500000 0.500000 0.746851 O\n0.250477 0.250477 0.248957 O\n0.749523 0.250477 0.248957 O\n0.250477 0.749523 0.248957 O\n0.749523 0.749523 0.248957 O\n0.250477 0.250477 0.751043 O\n0.749523 0.250477 0.751043 O\n0.250477 0.749523 0.751043 O\n0.749523 0.749523 0.751043 O\n0.285213 0.000000 0.000000 O\n0.714787 0.000000 0.000000 O\n0.251397 0.500000 0.000000 O\n0.748603 0.500000 0.000000 O\n0.257704 0.000000 0.500000 O\n0.742296 0.000000 0.500000 O\n0.252498 0.500000 0.500000 O\n0.747502 0.500000 0.500000 O\n0.000000 0.285213 0.000000 O\n0.500000 0.251397 0.000000 O\n0.000000 0.714787 0.000000 O\n0.500000 0.748603 0.000000 O\n0.000000 0.257704 0.500000 O\n0.500000 0.252498 0.500000 O\n0.000000 0.742296 0.500000 O\n0.500000 0.747502 0.500000 O\n",
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{
"id": "mp-1194661",
"created_at": "2022-09-04T14:47:00.722910Z",
"structure_string": "Sr24 Ga8 As24\n1.0\n6.561932 0.000000 0.000000\n0.000000 12.922057 0.000000\n0.000000 0.000000 19.466196\nSr Ga As\n24 8 24\ndirect\n0.222425 0.512828 0.574032 Sr\n0.277575 0.012828 0.925968 Sr\n0.777575 0.487172 0.074032 Sr\n0.722425 0.987172 0.425968 Sr\n0.777575 0.487172 0.425968 Sr\n0.722425 0.987172 0.074032 Sr\n0.222425 0.512828 0.925968 Sr\n0.277575 0.012828 0.574032 Sr\n0.191460 0.764811 0.073196 Sr\n0.308540 0.264811 0.426804 Sr\n0.808540 0.235189 0.573196 Sr\n0.691460 0.735189 0.926804 Sr\n0.808540 0.235189 0.926804 Sr\n0.691460 0.735189 0.573196 Sr\n0.191460 0.764811 0.426804 Sr\n0.308540 0.264811 0.073196 Sr\n0.812835 0.768167 0.250000 Sr\n0.687165 0.268167 0.250000 Sr\n0.187165 0.231833 0.750000 Sr\n0.312835 0.731833 0.750000 Sr\n0.330773 0.980446 0.250000 Sr\n0.169227 0.480446 0.250000 Sr\n0.669227 0.019554 0.750000 Sr\n0.830773 0.519554 0.750000 Sr\n0.486279 0.626365 0.163345 Ga\n0.013721 0.126365 0.336655 Ga\n0.513721 0.373635 0.663345 Ga\n0.986279 0.873635 0.836655 Ga\n0.513721 0.373635 0.836655 Ga\n0.986279 0.873635 0.663345 Ga\n0.486279 0.626365 0.336655 Ga\n0.013721 0.126365 0.163345 Ga\n0.289270 0.735183 0.250000 As\n0.210730 0.235183 0.250000 As\n0.710730 0.264817 0.750000 As\n0.789270 0.764817 0.750000 As\n0.687510 0.516389 0.250000 As\n0.812490 0.016389 0.250000 As\n0.312490 0.483611 0.750000 As\n0.187510 0.983611 0.750000 As\n0.266180 0.510815 0.089725 As\n0.233820 0.010815 0.410275 As\n0.733820 0.489185 0.589725 As\n0.766180 0.989185 0.910275 As\n0.733820 0.489185 0.910275 As\n0.766180 0.989185 0.589725 As\n0.266180 0.510815 0.410275 As\n0.233820 0.010815 0.089725 As\n0.206333 0.758429 0.589762 As\n0.293667 0.258429 0.910238 As\n0.793667 0.241571 0.089762 As\n0.706333 0.741571 0.410238 As\n0.793667 0.241571 0.410238 As\n0.706333 0.741571 0.089762 As\n0.206333 0.758429 0.910238 As\n0.293667 0.258429 0.589762 As\n",
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{
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{
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{
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{
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{
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"structure_string": "Li1 Nb2 Te4 Cl10 O1\n1.0\n7.036855 -0.072674 0.274952\n2.346232 8.450828 1.314036\n-0.418607 -0.133927 9.568641\nLi Nb Te Cl O\n1 2 4 10 1\ndirect\n0.994328 0.642427 0.492956 Li\n0.522942 0.641852 0.629428 Nb\n0.488119 0.362905 0.357627 Nb\n0.186262 0.910382 0.147428 Te\n0.070357 0.194308 0.978472 Te\n0.919689 0.801577 0.004344 Te\n0.799519 0.086163 0.838981 Te\n0.444366 0.200224 0.182247 Cl\n0.415974 0.484874 0.811171 Cl\n0.794664 0.202921 0.433461 Cl\n0.143194 0.552524 0.283166 Cl\n0.603908 0.527246 0.185360 Cl\n0.310333 0.236417 0.518780 Cl\n0.868590 0.494436 0.689880 Cl\n0.662147 0.804478 0.454722 Cl\n0.197041 0.808804 0.567185 Cl\n0.551394 0.824651 0.800924 Cl\n0.499396 0.509524 0.495297 O\n",
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"elements": [
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],
"chemical_system": "Cl-Li-Nb-O-Te",
"density": 3.112500126860092,
"density_atomic": 0.03142365108409104,
"volume": 572.8169508957195,
"volume_molar": 19.164357266711285,
"formula_full": "Li1 Nb2 Te4 Cl10 O1",
"formula_reduced": "LiNb2Te4Cl10O",
"formula_anonymous": "ABC2D4E10",
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"decomposes_to": null,
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"energy_uncorrected": -77.53452621,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:48.832000Z",
"spacegroup": 1
},
{
"id": "mp-569319",
"created_at": "2022-09-04T14:46:55.833686Z",
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"chemical_system": "As-Mo",
"density": 9.052179341307395,
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"volume": 142.9712687276271,
"volume_molar": 9.566590054595071,
"formula_full": "Mo5 As4",
"formula_reduced": "Mo5As4",
"formula_anonymous": "A4B5",
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"updated_at": "2021-11-28T01:37:48.837000Z",
"spacegroup": 87
},
{
"id": "mp-541611",
"created_at": "2022-09-04T14:46:55.606945Z",
"structure_string": "La4 Ru6 O19\n1.0\n-4.545278 4.545278 4.545278\n4.545278 -4.545278 4.545278\n4.545278 4.545278 -4.545278\nLa Ru O\n4 6 19\ndirect\n0.000000 0.000000 0.319008 La\n0.000000 0.319008 0.000000 La\n0.680992 0.680992 0.680992 La\n0.319008 0.000000 0.000000 La\n0.362134 0.500000 0.862134 Ru\n0.862134 0.362134 0.500000 Ru\n0.500000 0.137866 0.637866 Ru\n0.137866 0.637866 0.500000 Ru\n0.500000 0.862134 0.362134 Ru\n0.637866 0.500000 0.137866 Ru\n0.326337 0.000000 0.326337 O\n0.326337 0.326337 0.000000 O\n0.000000 0.673663 0.673663 O\n0.673663 0.673663 0.000000 O\n0.000000 0.326337 0.326337 O\n0.673663 0.000000 0.673663 O\n0.000000 0.000000 0.000000 O\n0.358370 0.299890 0.626830 O\n0.058481 0.326940 0.700110 O\n0.731540 0.373170 0.673060 O\n0.373170 0.673060 0.731540 O\n0.268460 0.941519 0.641630 O\n0.626830 0.358370 0.299890 O\n0.299890 0.626830 0.358370 O\n0.700110 0.058481 0.326940 O\n0.941519 0.641630 0.268460 O\n0.673060 0.731540 0.373170 O\n0.641630 0.268460 0.941519 O\n0.326940 0.700110 0.058481 O\n",
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"elements": [
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],
"chemical_system": "La-O-Ru",
"density": 6.481130307486791,
"density_atomic": 0.07720699580974548,
"volume": 375.6136305505552,
"volume_molar": 7.799993636379584,
"formula_full": "La4 Ru6 O19",
"formula_reduced": "La4Ru6O19",
"formula_anonymous": "A4B6C19",
"energy": -236.64140212,
"energy_per_atom": -8.160048348965518,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.837000Z",
"spacegroup": 197
}
]
}