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{
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{
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{
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"structure_string": "In4 Rh4 O12\n1.0\n5.341129 0.000000 0.000000\n0.000000 5.529847 0.000000\n0.000000 0.000000 8.244579\nIn Rh O\n4 4 12\ndirect\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.500000 In\n0.500000 0.500000 0.500000 In\n0.006395 0.449053 0.250000 Rh\n0.993605 0.550947 0.750000 Rh\n0.506395 0.050947 0.750000 Rh\n0.493605 0.949053 0.250000 Rh\n0.326818 0.181230 0.097344 O\n0.673182 0.818770 0.902656 O\n0.826818 0.318770 0.902656 O\n0.673182 0.818770 0.597344 O\n0.173182 0.681230 0.097344 O\n0.326818 0.181230 0.402656 O\n0.173182 0.681230 0.402656 O\n0.826818 0.318770 0.597344 O\n0.666064 0.617941 0.250000 O\n0.333936 0.382059 0.750000 O\n0.166064 0.882059 0.750000 O\n0.833936 0.117941 0.250000 O\n",
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{
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"structure_string": "Sr1 Nb1 V1 Sn1 O6\n1.0\n0.000000 -4.020812 -4.020812\n4.020812 0.000000 -4.020812\n4.020812 -4.020812 0.000000\nSr Nb V Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 V\n0.750000 0.750000 0.750000 Sn\n0.749758 0.250242 0.250242 O\n0.250242 0.749758 0.749758 O\n0.749758 0.250242 0.749758 O\n0.250242 0.749758 0.250242 O\n0.749758 0.749758 0.250242 O\n0.250242 0.250242 0.749758 O\n",
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{
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"structure_string": "Mg1 Sc1 Cd2\n1.0\n0.000000 3.503007 3.503007\n3.503007 0.000000 3.503007\n3.503007 3.503007 0.000000\nMg Sc Cd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Sc\n0.750000 0.750000 0.750000 Cd\n0.250000 0.250000 0.250000 Cd\n",
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{
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"structure_string": "Te4 Mo2\n1.0\n1.779355 -3.081934 0.000000\n1.779355 3.081934 0.000000\n0.000000 0.000000 25.346645\nTe Mo\n4 2\ndirect\n0.333333 0.666667 0.079971 Te\n0.666667 0.333333 0.777235 Te\n0.666667 0.333333 0.920029 Te\n0.333333 0.666667 0.222765 Te\n0.333333 0.666667 0.848633 Mo\n0.666667 0.333333 0.151367 Mo\n",
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{
"id": "mp-759366",
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"structure_string": "Cr8 O2 F22\n1.0\n-5.069397 0.005689 -0.004425\n-2.529356 -4.712001 0.014337\n2.550310 -0.827502 16.715166\nCr O F\n8 2 22\ndirect\n0.735796 0.620191 0.128581 Cr\n0.749121 0.126202 0.624693 Cr\n0.502599 0.749613 0.750920 Cr\n0.503340 0.264816 0.246503 Cr\n0.246916 0.882332 0.373576 Cr\n0.270324 0.364334 0.878430 Cr\n0.998003 0.504088 0.499442 Cr\n0.975695 0.007761 0.996233 Cr\n0.682786 0.470738 0.217406 O\n0.683801 0.157916 0.907451 O\n0.812746 0.780838 0.034333 F\n0.738730 0.941318 0.186109 F\n0.751018 0.815537 0.561671 F\n0.746430 0.314584 0.062080 F\n0.684203 0.970321 0.717854 F\n0.681873 0.660384 0.406463 F\n0.825484 0.586961 0.842515 F\n0.809581 0.098304 0.341400 F\n0.812459 0.284368 0.531560 F\n0.308897 0.845518 0.089998 F\n0.741378 0.439178 0.687453 F\n0.251390 0.568449 0.310219 F\n0.185768 0.908039 0.657516 F\n0.177061 0.409673 0.155907 F\n0.183062 0.724956 0.467391 F\n0.314063 0.535546 0.784562 F\n0.312034 0.341423 0.592615 F\n0.318071 0.039372 0.281295 F\n0.239612 0.689665 0.937985 F\n0.243214 0.193898 0.436409 F\n0.256483 0.065125 0.813054 F\n0.184050 0.214782 0.969030 F\n",
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{
"id": "mp-774351",
"created_at": "2022-09-04T14:42:59.898688Z",
"structure_string": "Li12 Cr12 Cu8 O48\n1.0\n9.178733 0.000000 0.000000\n0.000000 8.842220 0.000000\n0.000000 8.276274 12.557155\nLi Cr Cu O\n12 12 8 48\ndirect\n0.912263 0.375865 0.697500 Li\n0.492830 0.715925 0.343621 Li\n0.226310 0.001530 0.178261 Li\n0.726310 0.998470 0.321739 Li\n0.412263 0.624135 0.802500 Li\n0.992830 0.284075 0.156379 Li\n0.007170 0.715925 0.843621 Li\n0.587737 0.375865 0.197500 Li\n0.273690 0.001530 0.678261 Li\n0.773690 0.998470 0.821739 Li\n0.507170 0.284075 0.656379 Li\n0.087737 0.624135 0.302500 Li\n0.750232 0.553310 0.492123 Cr\n0.623611 0.263122 0.852888 Cr\n0.887465 0.967652 0.147838 Cr\n0.123611 0.736878 0.647112 Cr\n0.387465 0.032348 0.352162 Cr\n0.250232 0.446690 0.007877 Cr\n0.749768 0.553310 0.992123 Cr\n0.612535 0.967652 0.647838 Cr\n0.876389 0.263122 0.352888 Cr\n0.112535 0.032348 0.852162 Cr\n0.376389 0.736878 0.147112 Cr\n0.249768 0.446690 0.507877 Cr\n0.973014 0.351511 0.895204 Cu\n0.473014 0.648489 0.604796 Cu\n0.035710 0.867823 0.386147 Cu\n0.535710 0.132177 0.113853 Cu\n0.464290 0.867823 0.886147 Cu\n0.964290 0.132177 0.613853 Cu\n0.526986 0.351511 0.395204 Cu\n0.026986 0.648489 0.104796 Cu\n0.121232 0.604415 0.444582 O\n0.114064 0.150585 0.906588 O\n0.334923 0.455541 0.603554 O\n0.419913 0.868723 0.194537 O\n0.629785 0.513541 0.588225 O\n0.807719 0.290496 0.835703 O\n0.583075 0.153253 0.980284 O\n0.014214 0.872646 0.248240 O\n0.723045 0.974704 0.195897 O\n0.821067 0.761624 0.435903 O\n0.532181 0.457473 0.785051 O\n0.032181 0.542527 0.714949 O\n0.944434 0.182125 0.063305 O\n0.444434 0.817875 0.436695 O\n0.321067 0.238376 0.064097 O\n0.223045 0.025296 0.304103 O\n0.083075 0.846747 0.519716 O\n0.514214 0.127354 0.251760 O\n0.307719 0.709504 0.664297 O\n0.129785 0.486459 0.911775 O\n0.834923 0.544459 0.896446 O\n0.614064 0.849415 0.593412 O\n0.919913 0.131277 0.305463 O\n0.621232 0.395585 0.055418 O\n0.378768 0.604415 0.944582 O\n0.080087 0.868723 0.694537 O\n0.385936 0.150585 0.406588 O\n0.165077 0.455541 0.103554 O\n0.870215 0.513541 0.088225 O\n0.692281 0.290496 0.335703 O\n0.485786 0.872646 0.748240 O\n0.916925 0.153253 0.480284 O\n0.776955 0.974704 0.695897 O\n0.678933 0.761624 0.935903 O\n0.555566 0.182125 0.563305 O\n0.055566 0.817875 0.936695 O\n0.967819 0.457473 0.285051 O\n0.467819 0.542527 0.214949 O\n0.178933 0.238376 0.564097 O\n0.276955 0.025296 0.804103 O\n0.985786 0.127354 0.751760 O\n0.416925 0.846747 0.019716 O\n0.192281 0.709504 0.164297 O\n0.370215 0.486459 0.411775 O\n0.580087 0.131277 0.805463 O\n0.665077 0.544459 0.396446 O\n0.885936 0.849415 0.093412 O\n0.878768 0.395585 0.555418 O\n",
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"formula_full": "Li12 Cr12 Cu8 O48",
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"energy_uncorrected": -488.17127632,
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"updated_at": "2021-11-28T01:36:06.180000Z",
"spacegroup": 14
},
{
"id": "mp-1247351",
"created_at": "2022-09-04T14:42:59.644664Z",
"structure_string": "Sr10 Os4 N12\n1.0\n6.304469 -0.189571 -0.112479\n-3.724789 5.945223 0.000000\n-2.305879 -1.444675 12.949188\nSr Os N\n10 4 12\ndirect\n0.131707 0.806666 0.999621 Sr\n0.868293 0.674959 0.500379 Sr\n0.868293 0.193334 0.000379 Sr\n0.131707 0.325041 0.499621 Sr\n0.317463 0.058357 0.717059 Sr\n0.682537 0.740894 0.782941 Sr\n0.682537 0.941643 0.282941 Sr\n0.317463 0.259106 0.217059 Sr\n0.000000 0.390305 0.750000 Sr\n0.000000 0.609695 0.250000 Sr\n0.536816 0.864946 0.556648 Os\n0.463184 0.328130 0.943352 Os\n0.463184 0.135054 0.443352 Os\n0.536816 0.671870 0.056648 Os\n0.887185 0.993476 0.623412 N\n0.112815 0.106292 0.876588 N\n0.112815 0.006524 0.376588 N\n0.887185 0.893708 0.123412 N\n0.294187 0.694267 0.640180 N\n0.705813 0.400080 0.859820 N\n0.705813 0.305733 0.359820 N\n0.294187 0.599920 0.140180 N\n0.582212 0.267986 0.582203 N\n0.417788 0.685774 0.917797 N\n0.417788 0.732014 0.417797 N\n0.582212 0.314226 0.082203 N\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Sr",
"Os",
"N"
],
"chemical_system": "N-Os-Sr",
"density": 6.323211136978895,
"density_atomic": 0.054844933333517656,
"volume": 474.0638454584553,
"volume_molar": 10.980304640683482,
"formula_full": "Sr10 Os4 N12",
"formula_reduced": "Sr5(OsN3)2",
"formula_anonymous": "A2B5C6",
"energy": -178.48988749,
"energy_per_atom": -6.864995672692308,
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"updated_at": "2021-11-28T01:36:04.613000Z",
"spacegroup": 15
},
{
"id": "mp-1234565",
"created_at": "2022-09-04T14:42:59.970462Z",
"structure_string": "Mg1 V4 Ni2 O12\n1.0\n7.186171 -0.441411 0.097731\n-1.176316 7.083048 -0.080460\n-1.485410 1.349800 5.203646\nMg V Ni O\n1 4 2 12\ndirect\n0.590382 0.589350 0.238199 Mg\n0.183213 0.634761 0.716757 V\n0.375012 0.873503 0.171974 V\n0.634984 0.185791 0.785429 V\n0.875544 0.374674 0.331425 V\n0.081747 0.081683 0.750231 Ni\n0.922267 0.921744 0.250290 Ni\n0.033501 0.807666 0.643980 O\n0.054908 0.399691 0.686449 O\n0.175201 0.993168 0.129023 O\n0.338159 0.702236 0.511131 O\n0.401037 0.055264 0.814586 O\n0.323002 0.632098 0.040545 O\n0.699268 0.339555 0.993138 O\n0.631083 0.870074 0.275873 O\n0.634208 0.326322 0.461495 O\n0.807767 0.035836 0.857604 O\n0.875022 0.631921 0.221449 O\n0.993695 0.174664 0.370424 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Mg",
"V",
"Ni",
"O"
],
"chemical_system": "Mg-Ni-O-V",
"density": 3.3835413726100128,
"density_atomic": 0.07203398525994216,
"volume": 263.7643874823323,
"volume_molar": 8.360138257335722,
"formula_full": "Mg1 V4 Ni2 O12",
"formula_reduced": "MgV4(NiO6)2",
"formula_anonymous": "AB2C4D12",
"energy": -146.6169544,
"energy_per_atom": -7.716681810526316,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -126.49095440000002,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 2.7170426,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.174000Z",
"spacegroup": 1
}
]
}