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{
"id": "mp-1226077",
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{
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{
"id": "mp-1031616",
"created_at": "2022-09-04T14:39:07.785273Z",
"structure_string": "Mg6 Cr1 Ni1 O8\n1.0\n8.443829 0.000000 0.000000\n0.000000 4.308377 0.000000\n0.000000 0.000000 4.308377\nMg Cr Ni O\n6 1 1 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.248373 0.000000 0.500000 Mg\n0.751627 0.000000 0.500000 Mg\n0.248373 0.500000 0.000000 Mg\n0.751627 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Ni\n0.252009 0.000000 0.000000 O\n0.747991 0.000000 0.000000 O\n0.250025 0.500000 0.500000 O\n0.749975 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"volume": 156.73530276592928,
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"formula_full": "Mg6 Cr1 Ni1 O8",
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"formula_anonymous": "ABC6D8",
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},
{
"id": "mp-772989",
"created_at": "2022-09-04T14:39:06.226724Z",
"structure_string": "Li4 Ti2 Mn3 Sn3 O16\n1.0\n3.080236 5.346881 0.000000\n-3.080236 5.346881 0.000000\n0.000000 0.167272 9.736095\nLi Ti Mn Sn O\n4 2 3 3 16\ndirect\n0.676007 0.676007 0.896863 Li\n0.987032 0.987032 0.988488 Li\n0.992270 0.992270 0.499858 Li\n0.332482 0.332482 0.398124 Li\n0.672139 0.672139 0.499181 Ti\n0.349890 0.349890 0.982195 Ti\n0.825762 0.825762 0.219412 Mn\n0.661851 0.173889 0.711975 Mn\n0.173889 0.661851 0.711975 Mn\n0.829355 0.333941 0.211412 Sn\n0.333941 0.829355 0.211412 Sn\n0.172700 0.172700 0.715716 Sn\n0.839307 0.337057 0.591008 O\n0.514196 0.514196 0.342440 O\n0.658897 0.658897 0.095353 O\n0.001719 0.001719 0.316836 O\n0.996261 0.996261 0.801718 O\n0.337057 0.839307 0.591008 O\n0.951624 0.527952 0.339498 O\n0.527952 0.951624 0.339498 O\n0.157483 0.157483 0.091922 O\n0.820738 0.820738 0.583678 O\n0.479024 0.045985 0.848300 O\n0.045985 0.479024 0.848300 O\n0.339164 0.339164 0.604651 O\n0.666464 0.150588 0.099848 O\n0.483569 0.483569 0.866138 O\n0.150588 0.666464 0.099848 O\n",
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"formula_full": "Li4 Ti2 Mn3 Sn3 O16",
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"energy": -209.23338537,
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{
"id": "mp-1212844",
"created_at": "2022-09-04T14:39:07.872404Z",
"structure_string": "Er3 Co6 Sn5\n1.0\n-4.313058 0.000000 0.000000\n-2.156529 -4.799573 6.145578\n-2.156529 4.799573 6.145578\nEr Co Sn\n3 6 5\ndirect\n0.000000 0.000000 0.000000 Er\n0.682932 0.317068 0.317068 Er\n0.317068 0.682932 0.682932 Er\n0.500000 0.304224 0.695776 Co\n0.500000 0.695776 0.304224 Co\n0.892009 0.834677 0.381305 Co\n0.107991 0.165323 0.618695 Co\n0.892009 0.381305 0.834677 Co\n0.107991 0.618695 0.165323 Co\n0.676789 0.980930 0.665492 Sn\n0.323211 0.019070 0.334508 Sn\n0.676789 0.665492 0.980930 Sn\n0.323211 0.334508 0.019070 Sn\n0.000000 0.500000 0.500000 Sn\n",
"nsites": 14,
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"elements": [
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],
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"density": 9.45615807031946,
"density_atomic": 0.055023397745058676,
"volume": 254.43721350808906,
"volume_molar": 10.944690816627757,
"formula_full": "Er3 Co6 Sn5",
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"formula_anonymous": "A3B5C6",
"energy": -81.1036091,
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"updated_at": "2021-11-28T01:34:24.784000Z",
"spacegroup": 71
},
{
"id": "mp-1227192",
"created_at": "2022-09-04T14:39:07.915910Z",
"structure_string": "Ca4 Si3 B5 O20\n1.0\n4.955114 0.000000 0.000000\n-0.018128 7.640013 0.000000\n-0.315607 -0.005689 9.462860\nCa Si B O\n4 3 5 20\ndirect\n0.997504 0.378724 0.824161 Ca\n0.002697 0.884913 0.673530 Ca\n0.003880 0.610503 0.174041 Ca\n0.995254 0.118845 0.332609 Ca\n0.524857 0.743370 0.910732 Si\n0.530251 0.755860 0.413954 Si\n0.471340 0.256483 0.085840 Si\n0.548056 0.099904 0.820609 B\n0.442253 0.590623 0.667851 B\n0.433001 0.906572 0.169650 B\n0.559588 0.398967 0.337573 B\n0.494424 0.252056 0.587187 B\n0.269752 0.127991 0.558678 O\n0.765765 0.606615 0.950293 O\n0.761425 0.898391 0.454506 O\n0.243014 0.401741 0.047177 O\n0.255244 0.100192 0.800012 O\n0.735420 0.602288 0.695344 O\n0.728193 0.901244 0.196462 O\n0.267187 0.394549 0.309514 O\n0.358403 0.406684 0.649430 O\n0.657709 0.919851 0.839409 O\n0.671652 0.578214 0.352782 O\n0.321840 0.081933 0.149076 O\n0.642236 0.206367 0.945032 O\n0.348578 0.704222 0.550809 O\n0.352288 0.792336 0.049896 O\n0.638124 0.288000 0.458096 O\n0.681329 0.175579 0.695154 O\n0.300893 0.657874 0.794958 O\n0.301298 0.832532 0.297660 O\n0.696542 0.326576 0.207975 O\n",
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"formula_full": "Ca4 Si3 B5 O20",
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{
"id": "mp-1191296",
"created_at": "2022-09-04T14:39:05.704318Z",
"structure_string": "Zn5 N2 O16\n1.0\n3.072580 9.591436 0.000000\n-3.072580 9.591436 0.000000\n0.000000 0.388594 5.323611\nZn N O\n5 2 16\ndirect\n0.500000 0.500000 0.000000 Zn\n0.756950 0.243050 0.500000 Zn\n0.243050 0.756950 0.500000 Zn\n0.093723 0.093723 0.983095 Zn\n0.906277 0.906277 0.016905 Zn\n0.722018 0.722018 0.499184 N\n0.277982 0.277982 0.500816 N\n0.803627 0.304967 0.821691 O\n0.304967 0.803627 0.821691 O\n0.196373 0.695033 0.178309 O\n0.695033 0.196373 0.178309 O\n0.944209 0.944209 0.665952 O\n0.055791 0.055791 0.334048 O\n0.451690 0.451690 0.677364 O\n0.548310 0.548310 0.322636 O\n0.787672 0.787672 0.500803 O\n0.212328 0.212328 0.499197 O\n0.684103 0.684103 0.700188 O\n0.315897 0.315897 0.299812 O\n0.305843 0.305843 0.707453 O\n0.694157 0.694157 0.292547 O\n0.808617 0.808617 0.995332 O\n0.191383 0.191383 0.004668 O\n",
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"formula_full": "Zn5 N2 O16",
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},
{
"id": "mp-1233237",
"created_at": "2022-09-04T14:39:06.916947Z",
"structure_string": "Mg1 Fe8 O14 F2\n1.0\n-4.615434 4.817904 -2.917624\n4.980436 5.170972 -2.973366\n-0.147145 -5.006704 -2.959612\nMg Fe O F\n1 8 14 2\ndirect\n0.742587 0.735543 0.972569 Mg\n0.746820 0.235702 0.500665 Fe\n0.477667 0.022450 0.975576 Fe\n0.241443 0.263606 0.530003 Fe\n0.729615 0.782688 0.475059 Fe\n0.503726 0.468660 0.036095 Fe\n0.976162 0.033235 0.982500 Fe\n0.233452 0.755055 0.504725 Fe\n0.034427 0.466331 0.052519 Fe\n0.974717 0.184309 0.346568 O\n0.922949 0.228676 0.839697 O\n0.563410 0.265792 0.174309 O\n0.302996 0.031379 0.654077 O\n0.519487 0.319197 0.685155 O\n0.759754 0.565614 0.163329 O\n0.716217 0.932162 0.824855 O\n0.234551 0.427011 0.881663 O\n0.474711 0.679120 0.343538 O\n0.669806 0.966333 0.291129 O\n0.192689 0.476102 0.393423 O\n0.432243 0.765942 0.837606 O\n0.046522 0.737231 0.166166 O\n0.004864 0.829462 0.656034 O\n0.808394 0.520602 0.681951 F\n0.264863 0.076316 0.161739 F\n",
"nsites": 25,
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"volume": 283.00102405620146,
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"formula_full": "Mg1 Fe8 O14 F2",
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"energy": -182.67915748,
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{
"id": "mp-1176022",
"created_at": "2022-09-04T14:39:07.232802Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.846254 0.000000 0.000000\n-2.901600 5.159143 0.000000\n-1.534404 -1.282324 9.517892\nLi Mn Co O\n9 2 5 16\ndirect\n0.250733 0.124073 0.747616 Li\n0.007366 0.260723 0.493322 Li\n0.743690 0.367176 0.255856 Li\n0.496815 0.496590 0.004448 Li\n0.251660 0.626237 0.745847 Li\n0.008163 0.758421 0.488259 Li\n0.748618 0.874723 0.251932 Li\n0.489849 0.988302 0.012552 Li\n0.252143 0.880762 0.252556 Li\n0.996841 0.996020 0.003198 Mn\n0.747144 0.620119 0.748283 Mn\n0.506450 0.251263 0.498494 Co\n0.009403 0.506794 0.011014 Co\n0.742684 0.120350 0.746828 Co\n0.505418 0.759317 0.492532 Co\n0.249635 0.375348 0.256672 Co\n0.100259 0.809799 0.875872 O\n0.847626 0.900621 0.629744 O\n0.622863 0.078253 0.387336 O\n0.344104 0.187312 0.118968 O\n0.088125 0.275273 0.876663 O\n0.856026 0.430445 0.632672 O\n0.618501 0.580206 0.376570 O\n0.347803 0.670016 0.117302 O\n0.402551 0.433853 0.626644 O\n0.149868 0.565427 0.377106 O\n0.883174 0.712458 0.111661 O\n0.643954 0.809538 0.869978 O\n0.397148 0.924923 0.626434 O\n0.163795 0.095068 0.381986 O\n0.878273 0.180242 0.115616 O\n0.649315 0.340350 0.866038 O\n",
"nsites": 32,
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"elements": [
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"formula_full": "Li9 Mn2 Co5 O16",
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{
"id": "mp-1224712",
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"structure_string": "Gd1 Cu1 Si1\n1.0\n2.042307 -3.537379 0.000000\n2.042307 3.537379 0.000000\n0.000000 0.000000 4.033322\nGd Cu Si\n1 1 1\ndirect\n0.666667 0.333333 0.000000 Gd\n0.000000 0.000000 0.500000 Cu\n0.333333 0.666667 0.500000 Si\n",
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{
"id": "mp-1046632",
"created_at": "2022-09-04T14:39:06.940359Z",
"structure_string": "Sr4 Co2 S2 O6\n1.0\n4.030023 0.000000 0.000000\n0.000000 4.030023 0.000000\n0.000000 0.000000 14.353906\nSr Co S O\n4 2 2 6\ndirect\n0.500000 0.000000 0.166017 Sr\n0.000000 0.500000 0.833983 Sr\n0.500000 0.000000 0.403585 Sr\n0.000000 0.500000 0.596415 Sr\n0.000000 0.500000 0.292971 Co\n0.500000 0.000000 0.707029 Co\n0.000000 0.500000 0.119489 S\n0.500000 0.000000 0.880511 S\n0.500000 0.500000 0.286995 O\n0.000000 0.000000 0.286995 O\n0.000000 0.000000 0.713005 O\n0.500000 0.500000 0.713005 O\n0.000000 0.500000 0.423201 O\n0.500000 0.000000 0.576799 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Sr",
"Co",
"S",
"O"
],
"chemical_system": "Co-O-S-Sr",
"density": 4.476622050960428,
"density_atomic": 0.06005413119210457,
"volume": 233.1230128900875,
"volume_molar": 10.027854271567152,
"formula_full": "Sr4 Co2 S2 O6",
"formula_reduced": "Sr2CoSO3",
"formula_anonymous": "ABC2D3",
"energy": -87.72987452,
"energy_per_atom": -6.266419608571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.32587452,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0035003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.036000Z",
"spacegroup": 129
},
{
"id": "mp-1239060",
"created_at": "2022-09-04T14:39:08.827554Z",
"structure_string": "Li1 Mn1 O1\n1.0\n8.704628 0.000000 0.000000\n0.000000 8.704628 0.000000\n0.000000 0.000000 6.633036\nLi Mn O\n1 1 1\ndirect\n0.000000 0.000000 0.033572 Li\n0.000000 0.000000 0.563251 Mn\n0.000000 0.000000 0.291178 O\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 0.25730817391330796,
"density_atomic": 0.005969094693172125,
"volume": 502.5887767254913,
"volume_molar": 100.88867859457069,
"formula_full": "Li1 Mn1 O1",
"formula_reduced": "LiMnO",
"formula_anonymous": "ABC",
"energy": -17.06801394,
"energy_per_atom": -5.68933798,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.71301394,
"band_gap": 1.3847,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999988,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.484000Z",
"spacegroup": 99
}
]
}