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{
"id": "mp-756264",
"created_at": "2022-09-04T14:44:09.179089Z",
"structure_string": "Li4 Mn1 Fe3 B4 O12\n1.0\n-5.180813 0.000000 0.000000\n2.378639 5.513298 0.000000\n-0.026997 -2.518687 -8.774336\nLi Mn Fe B O\n4 1 3 4 12\ndirect\n0.250057 0.671964 0.183671 Li\n0.755775 0.679856 0.687171 Li\n0.243669 0.323403 0.313389 Li\n0.747260 0.325624 0.814518 Li\n0.787360 0.767095 0.376045 Mn\n0.292674 0.766349 0.876621 Fe\n0.712371 0.233606 0.127678 Fe\n0.212536 0.243943 0.629392 Fe\n0.775959 0.738008 0.036011 B\n0.273300 0.742034 0.539660 B\n0.726023 0.260359 0.462523 B\n0.225949 0.256643 0.961380 B\n0.555688 0.820973 0.060284 O\n0.059521 0.829861 0.567139 O\n0.362463 0.702547 0.395083 O\n0.882537 0.678986 0.153541 O\n0.383664 0.681896 0.655661 O\n0.125961 0.290016 0.101946 O\n0.873391 0.706493 0.894451 O\n0.612087 0.309271 0.341176 O\n0.117696 0.316676 0.843549 O\n0.630343 0.297683 0.603434 O\n0.948419 0.181375 0.439011 O\n0.445297 0.175338 0.936669 O\n",
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"formula_full": "Li4 Mn1 Fe3 B4 O12",
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},
{
"id": "mp-861873",
"created_at": "2022-09-04T14:44:01.111823Z",
"structure_string": "Ta1 Tl1 O3\n1.0\n4.082848 0.000000 0.000000\n0.000000 4.082848 0.000000\n0.000000 0.000000 4.082848\nTa Tl O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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"Tl",
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],
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"density": 10.572497647822221,
"density_atomic": 0.07346498065969702,
"volume": 68.05963814461339,
"volume_molar": 8.197294419630541,
"formula_full": "Ta1 Tl1 O3",
"formula_reduced": "TaTlO3",
"formula_anonymous": "ABC3",
"energy": -41.96589657,
"energy_per_atom": -8.393179314,
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"energy_uncorrected": -39.90489657,
"band_gap": 0.6811000000000007,
"is_gap_direct": true,
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"total_magnetization": 4.67e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.374000Z",
"spacegroup": 221
},
{
"id": "mp-555680",
"created_at": "2022-09-04T14:43:53.218428Z",
"structure_string": "Sb4 Mo4 O4 F36\n1.0\n10.721811 0.000000 0.000000\n0.000000 7.684971 0.000000\n0.000000 7.150835 9.924943\nSb Mo O F\n4 4 4 36\ndirect\n0.517253 0.904608 0.308625 Sb\n0.017253 0.095392 0.191375 Sb\n0.482747 0.095392 0.691375 Sb\n0.982747 0.904608 0.808625 Sb\n0.687164 0.538448 0.835016 Mo\n0.812836 0.538448 0.335016 Mo\n0.187164 0.461552 0.664984 Mo\n0.312836 0.461552 0.164984 Mo\n0.251180 0.708149 0.083346 O\n0.248820 0.708149 0.583346 O\n0.748820 0.291851 0.916654 O\n0.751180 0.291851 0.416654 O\n0.744680 0.666330 0.660310 F\n0.478081 0.982127 0.876562 F\n0.147441 0.907382 0.219244 F\n0.150878 0.314161 0.157136 F\n0.980889 0.779021 0.995525 F\n0.021919 0.982127 0.376562 F\n0.255320 0.333670 0.339690 F\n0.473267 0.513616 0.193753 F\n0.519111 0.779021 0.495525 F\n0.643685 0.551217 0.977833 F\n0.019111 0.220979 0.004475 F\n0.604100 0.298634 0.660643 F\n0.352559 0.907382 0.719244 F\n0.852559 0.092618 0.780756 F\n0.388131 0.109250 0.278463 F\n0.895900 0.298634 0.160643 F\n0.104100 0.701366 0.839357 F\n0.111869 0.109250 0.778463 F\n0.480889 0.220979 0.504475 F\n0.356315 0.448783 0.022167 F\n0.244680 0.333670 0.839690 F\n0.856315 0.551217 0.477833 F\n0.611869 0.890750 0.721537 F\n0.349122 0.314161 0.657136 F\n0.888131 0.890750 0.221537 F\n0.143685 0.448783 0.522167 F\n0.755320 0.666330 0.160310 F\n0.395900 0.701366 0.339357 F\n0.521919 0.017873 0.123438 F\n0.973267 0.486384 0.306247 F\n0.647441 0.092618 0.280756 F\n0.526733 0.486384 0.806247 F\n0.849122 0.685839 0.842864 F\n0.978081 0.017873 0.623438 F\n0.650878 0.685839 0.342864 F\n0.026733 0.513616 0.693753 F\n",
"nsites": 48,
"nelements": 4,
"elements": [
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"Mo",
"O",
"F"
],
"chemical_system": "F-Mo-O-Sb",
"density": 3.2869100953729067,
"density_atomic": 0.058695233649743966,
"volume": 817.7836089116477,
"volume_molar": 10.260016675180692,
"formula_full": "Sb4 Mo4 O4 F36",
"formula_reduced": "SbMoOF9",
"formula_anonymous": "ABCD9",
"energy": -270.98352144,
"energy_per_atom": -5.64549003,
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"band_gap": 3.775,
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"updated_at": "2021-11-28T01:36:20.941000Z",
"spacegroup": 14
},
{
"id": "mp-1228279",
"created_at": "2022-09-04T14:44:02.692537Z",
"structure_string": "Ba6 Na2 Sr2 Sb6 O24\n1.0\n5.901728 -5.936859 0.000000\n5.901728 5.936859 0.000000\n0.000000 0.000000 8.390603\nBa Na Sr Sb O\n6 2 2 6 24\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.500000 Ba\n0.500000 0.000000 0.000000 Ba\n0.000000 0.500000 0.000000 Ba\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.750000 0.250000 0.750331 Na\n0.250000 0.750000 0.249669 Na\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 Sr\n0.750000 0.250000 0.247585 Sb\n0.250000 0.750000 0.752415 Sb\n0.250000 0.250000 0.752087 Sb\n0.750000 0.750000 0.247913 Sb\n0.750000 0.750000 0.752087 Sb\n0.250000 0.250000 0.247913 Sb\n0.257524 0.500466 0.754683 O\n0.242476 0.999534 0.754683 O\n0.757524 0.000466 0.245317 O\n0.742476 0.499534 0.245317 O\n0.000466 0.757524 0.754683 O\n0.499534 0.742476 0.754683 O\n0.500466 0.257524 0.245317 O\n0.999534 0.242476 0.245317 O\n0.750000 0.250000 0.476524 O\n0.250000 0.750000 0.980612 O\n0.750000 0.250000 0.019388 O\n0.250000 0.750000 0.523476 O\n0.250000 0.250000 0.500000 O\n0.750000 0.750000 0.000000 O\n0.750000 0.750000 0.500000 O\n0.250000 0.250000 0.000000 O\n0.742736 0.521465 0.753577 O\n0.757264 0.978535 0.753577 O\n0.242736 0.021465 0.246423 O\n0.257264 0.478535 0.246423 O\n0.021465 0.242736 0.753577 O\n0.478535 0.257264 0.753577 O\n0.521465 0.742736 0.246423 O\n0.978535 0.757264 0.246423 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Na",
"Sr",
"Sb",
"O"
],
"chemical_system": "Ba-Na-O-Sb-Sr",
"density": 6.099424922709937,
"density_atomic": 0.06803006694039292,
"volume": 587.9753144304193,
"volume_molar": 8.852175267263112,
"formula_full": "Ba6 Na2 Sr2 Sb6 O24",
"formula_reduced": "Ba3NaSr(SbO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -262.36323585,
"energy_per_atom": -6.55908089625,
"energy_above_hull": null,
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"energy_uncorrected": -245.87523585,
"band_gap": 1.5696999999999997,
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"updated_at": "2021-11-28T01:36:36.414000Z",
"spacegroup": 67
},
{
"id": "mp-1042426",
"created_at": "2022-09-04T14:43:53.175927Z",
"structure_string": "Mg4 Sn4 As8 O28\n1.0\n9.328867 0.000000 0.000000\n0.000000 7.611750 0.000000\n0.000000 4.759728 8.793469\nMg Sn As O\n4 4 8 28\ndirect\n0.062006 0.731614 0.900941 Mg\n0.562006 0.268386 0.599059 Mg\n0.937994 0.268386 0.099059 Mg\n0.437994 0.731614 0.400941 Mg\n0.960432 0.231024 0.629242 Sn\n0.460432 0.768976 0.870758 Sn\n0.039568 0.768976 0.370758 Sn\n0.539568 0.231024 0.129242 Sn\n0.780290 0.570251 0.751045 As\n0.280290 0.429749 0.748955 As\n0.219710 0.429749 0.248955 As\n0.719710 0.570251 0.251045 As\n0.745050 0.004797 0.940889 As\n0.245050 0.995203 0.559111 As\n0.254950 0.995203 0.059111 As\n0.754950 0.004797 0.440889 As\n0.774932 0.135929 0.036042 O\n0.274932 0.864071 0.463958 O\n0.225068 0.864071 0.963958 O\n0.725068 0.135929 0.536042 O\n0.612822 0.634760 0.774983 O\n0.112822 0.365240 0.725017 O\n0.387178 0.365240 0.225017 O\n0.887178 0.634760 0.274983 O\n0.904724 0.540313 0.888356 O\n0.404724 0.459687 0.611644 O\n0.095276 0.459687 0.111644 O\n0.595276 0.540313 0.388356 O\n0.840363 0.775873 0.576650 O\n0.340363 0.224127 0.923350 O\n0.159637 0.224127 0.423350 O\n0.659637 0.775873 0.076650 O\n0.899217 0.063920 0.321099 O\n0.399217 0.936080 0.178901 O\n0.100783 0.936080 0.678901 O\n0.600783 0.063920 0.821099 O\n0.722123 0.379555 0.206061 O\n0.222123 0.620445 0.293939 O\n0.277877 0.620445 0.793939 O\n0.777877 0.379555 0.706061 O\n0.601029 0.959543 0.366729 O\n0.101029 0.040457 0.133271 O\n0.398971 0.040457 0.633271 O\n0.898971 0.959543 0.866729 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
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"Sn",
"As",
"O"
],
"chemical_system": "As-Mg-O-Sn",
"density": 4.30659338572817,
"density_atomic": 0.07046590309418413,
"volume": 624.4154700066779,
"volume_molar": 8.546176938867665,
"formula_full": "Mg4 Sn4 As8 O28",
"formula_reduced": "MgSnAs2O7",
"formula_anonymous": "ABC2D7",
"energy": -284.05778739,
"energy_per_atom": -6.455858804318182,
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"updated_at": "2021-11-28T01:36:18.383000Z",
"spacegroup": 14
},
{
"id": "mp-1176354",
"created_at": "2022-09-04T14:43:53.181802Z",
"structure_string": "Na6 Li6 Fe4 P4 C4 O28\n1.0\n6.665867 0.000000 0.000000\n0.180728 8.727198 0.000000\n0.055604 0.410398 10.192261\nNa Li Fe P C O\n6 6 4 4 4 28\ndirect\n0.761646 0.916598 0.122177 Na\n0.500725 0.740451 0.371521 Na\n0.000114 0.741261 0.874545 Na\n0.499253 0.742358 0.876759 Na\n0.499803 0.254712 0.125488 Na\n0.498673 0.260396 0.627404 Na\n0.771877 0.916021 0.622749 Li\n0.968939 0.715864 0.383281 Li\n0.026257 0.276465 0.116212 Li\n0.014805 0.274874 0.624802 Li\n0.217513 0.090393 0.376588 Li\n0.232299 0.096427 0.872388 Li\n0.248542 0.642746 0.117328 Fe\n0.242955 0.657525 0.605583 Fe\n0.755984 0.338692 0.393203 Fe\n0.759014 0.348345 0.890863 Fe\n0.761143 0.582305 0.150172 P\n0.752048 0.590100 0.644556 P\n0.240768 0.406096 0.355376 P\n0.249432 0.407749 0.855262 P\n0.238236 0.957700 0.136791 C\n0.239336 0.960808 0.637753 C\n0.762532 0.038254 0.367674 C\n0.756315 0.057352 0.849368 C\n0.780885 0.893218 0.349317 O\n0.743527 0.913565 0.824928 O\n0.245105 0.927633 0.013205 O\n0.248412 0.922035 0.516084 O\n0.247857 0.844988 0.225393 O\n0.243640 0.852955 0.730835 O\n0.936224 0.684264 0.099344 O\n0.565478 0.674282 0.112295 O\n0.926915 0.699134 0.598399 O\n0.555806 0.678689 0.601377 O\n0.773426 0.562247 0.303269 O\n0.226356 0.569667 0.409903 O\n0.754952 0.568370 0.796765 O\n0.256198 0.562685 0.922899 O\n0.768708 0.421450 0.090700 O\n0.222235 0.421303 0.202749 O\n0.771205 0.431067 0.584126 O\n0.221455 0.436617 0.704178 O\n0.441043 0.320338 0.391897 O\n0.071976 0.299219 0.411559 O\n0.443402 0.308273 0.881334 O\n0.076149 0.305012 0.911489 O\n0.758062 0.136667 0.267233 O\n0.777959 0.157987 0.752394 O\n0.748665 0.089807 0.485539 O\n0.748524 0.105279 0.968402 O\n0.222294 0.097199 0.176190 O\n0.225333 0.102554 0.670358 O\n",
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],
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"density": 2.8646672259457424,
"density_atomic": 0.08770035146188715,
"volume": 592.9280685106282,
"volume_molar": 6.866723632934475,
"formula_full": "Na6 Li6 Fe4 P4 C4 O28",
"formula_reduced": "Na3Li3Fe2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E3F14",
"energy": -370.23270478,
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"updated_at": "2021-11-28T01:36:24.008000Z",
"spacegroup": 1
},
{
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