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{
"id": "mp-759022",
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"structure_string": "Li10 Fe10 O24\n1.0\n5.096358 0.000000 0.000000\n-2.512955 4.438451 0.000000\n-1.123140 -1.565202 19.616649\nLi Fe O\n10 10 24\ndirect\n0.008543 0.511886 0.502258 Li\n0.350763 0.163534 0.502187 Li\n0.377743 0.873681 0.625064 Li\n0.095049 0.906056 0.747365 Li\n0.503452 0.016204 0.002468 Li\n0.745826 0.244404 0.747703 Li\n0.872875 0.375798 0.125067 Li\n0.587282 0.401308 0.247558 Li\n0.239926 0.737652 0.248105 Li\n0.155204 0.343514 0.002612 Li\n0.461044 0.288870 0.875182 Fe\n0.127338 0.624183 0.874935 Fe\n0.792762 0.959132 0.874981 Fe\n0.708768 0.541810 0.624971 Fe\n0.045171 0.205609 0.625104 Fe\n0.959831 0.791701 0.374833 Fe\n0.628306 0.122866 0.374977 Fe\n0.290120 0.461532 0.374998 Fe\n0.207206 0.045994 0.124932 Fe\n0.554391 0.717847 0.124788 Fe\n0.796489 0.605571 0.822233 O\n0.457209 0.642139 0.928105 O\n0.811769 0.298680 0.932160 O\n0.340512 0.482899 0.572846 O\n0.297528 0.107605 0.320380 O\n0.411705 0.259161 0.678183 O\n0.016733 0.541661 0.679449 O\n0.974661 0.149234 0.428197 O\n0.298226 0.809197 0.432580 O\n0.442900 0.949596 0.817878 O\n0.098582 0.268326 0.820030 O\n0.857777 0.010598 0.073539 O\n0.708885 0.236021 0.570668 O\n0.894033 0.746504 0.175651 O\n0.990336 0.841770 0.572252 O\n0.155324 0.978692 0.929553 O\n0.509020 0.041055 0.180411 O\n0.769286 0.909086 0.677160 O\n0.941003 0.454807 0.317354 O\n0.601341 0.778004 0.321761 O\n0.233206 0.722397 0.071478 O\n0.469697 0.326094 0.069545 O\n0.644856 0.452745 0.429402 O\n0.269566 0.406517 0.178626 O\n",
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{
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"structure_string": "Ba8 Si8 C8\n1.0\n6.177444 0.000000 0.000000\n0.000000 8.309968 0.000000\n0.000000 0.000000 11.087848\nBa Si C\n8 8 8\ndirect\n0.250000 0.020219 0.299604 Ba\n0.250000 0.520219 0.200396 Ba\n0.750000 0.979781 0.700396 Ba\n0.750000 0.479781 0.799604 Ba\n0.250000 0.840300 0.889593 Ba\n0.250000 0.340300 0.610407 Ba\n0.750000 0.159700 0.110407 Ba\n0.750000 0.659700 0.389593 Ba\n0.250000 0.421266 0.901792 Si\n0.250000 0.921266 0.598208 Si\n0.750000 0.578734 0.098208 Si\n0.750000 0.078734 0.401792 Si\n0.250000 0.187971 0.014320 Si\n0.250000 0.687971 0.485680 Si\n0.750000 0.812029 0.985680 Si\n0.750000 0.312029 0.514320 Si\n0.128361 0.208439 0.847948 C\n0.371639 0.708439 0.652052 C\n0.628361 0.791561 0.152052 C\n0.871639 0.291561 0.347948 C\n0.871639 0.791561 0.152052 C\n0.628361 0.291561 0.347948 C\n0.371639 0.208439 0.847948 C\n0.128361 0.708439 0.652052 C\n",
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{
"id": "mp-765617",
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"structure_string": "Li4 Fe2 Cu3 Te3 O16\n1.0\n6.278072 0.112309 0.115999\n-3.042872 5.302105 0.032399\n0.187187 0.168387 9.696762\nLi Fe Cu Te O\n4 2 3 3 16\ndirect\n0.347458 0.683887 0.904196 Li\n0.005534 0.993494 0.010186 Li\n0.050934 0.024142 0.480108 Li\n0.691313 0.347120 0.382131 Li\n0.298774 0.632257 0.473868 Fe\n0.620416 0.316371 0.006883 Fe\n0.162169 0.828783 0.211975 Cu\n0.161692 0.334205 0.209499 Cu\n0.338877 0.182760 0.711565 Cu\n0.647425 0.825319 0.218115 Te\n0.839838 0.663963 0.716526 Te\n0.823692 0.161841 0.719047 Te\n0.147646 0.822392 0.602661 O\n0.050840 0.521549 0.337947 O\n0.341858 0.675439 0.115391 O\n0.975619 0.986972 0.295376 O\n0.978602 0.961764 0.825364 O\n0.194508 0.331983 0.587316 O\n0.516104 0.967338 0.355709 O\n0.516434 0.541394 0.347783 O\n0.310247 0.159340 0.096636 O\n0.704783 0.830476 0.601509 O\n0.536213 0.499719 0.831995 O\n0.511974 0.046898 0.837130 O\n0.706943 0.376179 0.596021 O\n0.777442 0.657142 0.094865 O\n0.963656 0.504391 0.846472 O\n0.779009 0.123182 0.091565 O\n",
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{
"id": "mp-776658",
"created_at": "2022-09-04T14:40:19.242852Z",
"structure_string": "Ba16 O16\n1.0\n1.956647 -3.401207 0.000000\n1.956647 3.401207 0.000000\n0.000000 0.000000 52.706028\nBa O\n16 16\ndirect\n0.725284 0.274716 0.250000 Ba\n0.216135 0.783865 0.562746 Ba\n0.216135 0.783865 0.937254 Ba\n0.582229 0.417771 0.625285 Ba\n0.582229 0.417771 0.874715 Ba\n0.064414 0.935586 0.187480 Ba\n0.064414 0.935586 0.312520 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.935586 0.064414 0.687480 Ba\n0.935586 0.064414 0.812520 Ba\n0.417771 0.582229 0.125285 Ba\n0.417771 0.582229 0.374715 Ba\n0.783865 0.216135 0.062746 Ba\n0.783865 0.216135 0.437254 Ba\n0.274716 0.725284 0.750000 Ba\n0.161648 0.838352 0.030769 O\n0.092412 0.907588 0.094413 O\n0.740672 0.259328 0.156378 O\n0.092412 0.907588 0.405587 O\n0.740672 0.259328 0.343622 O\n0.161648 0.838352 0.469231 O\n0.606955 0.393045 0.718379 O\n0.606955 0.393045 0.781622 O\n0.393045 0.606955 0.218379 O\n0.838352 0.161648 0.530769 O\n0.838352 0.161648 0.969231 O\n0.259328 0.740672 0.656378 O\n0.393045 0.606955 0.281621 O\n0.907588 0.092412 0.594413 O\n0.907588 0.092412 0.905587 O\n0.259328 0.740672 0.843622 O\n",
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{
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"structure_string": "Zr1 Ta1 Tc2\n1.0\n-4.613603 5.680581 8.052778\n4.613603 -5.680581 8.052778\n4.613603 5.680581 -8.052778\nZr Ta Tc\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.000000 0.500000 0.500000 Ta\n0.000000 0.254319 0.254319 Tc\n0.000000 0.745681 0.745681 Tc\n",
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{
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"structure_string": "Sr4 In32 Ir8\n1.0\n4.495459 0.000000 0.000000\n0.000000 14.155019 0.000000\n0.000000 0.000000 16.231748\nSr In Ir\n4 32 8\ndirect\n0.000000 0.841946 0.180854 Sr\n0.000000 0.158054 0.819146 Sr\n0.000000 0.341946 0.319146 Sr\n0.000000 0.658054 0.680854 Sr\n0.500000 0.519802 0.366274 In\n0.500000 0.480198 0.633726 In\n0.500000 0.019802 0.133726 In\n0.500000 0.980198 0.866274 In\n0.500000 0.666489 0.122136 In\n0.500000 0.333511 0.877864 In\n0.500000 0.166489 0.377864 In\n0.500000 0.833511 0.622136 In\n0.500000 0.739674 0.323308 In\n0.500000 0.260326 0.676692 In\n0.500000 0.239674 0.176692 In\n0.500000 0.760326 0.823308 In\n0.500000 0.829844 0.010353 In\n0.500000 0.170156 0.989647 In\n0.500000 0.329844 0.489647 In\n0.500000 0.670156 0.510353 In\n0.500000 0.949069 0.317464 In\n0.500000 0.050931 0.682536 In\n0.500000 0.449069 0.182536 In\n0.500000 0.550931 0.817464 In\n0.000000 0.599758 0.246978 In\n0.000000 0.400242 0.753022 In\n0.000000 0.099758 0.253022 In\n0.000000 0.900242 0.746978 In\n0.000000 0.839911 0.456011 In\n0.000000 0.160089 0.543989 In\n0.000000 0.339911 0.043989 In\n0.000000 0.660089 0.956011 In\n0.500000 0.500000 0.000000 In\n0.500000 0.000000 0.500000 In\n0.000000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.000000 0.535543 0.095058 Ir\n0.000000 0.464457 0.904942 Ir\n0.000000 0.035543 0.404942 Ir\n0.000000 0.964457 0.595058 Ir\n0.000000 0.654558 0.403863 Ir\n0.000000 0.345442 0.596137 Ir\n0.000000 0.154558 0.096137 Ir\n0.000000 0.845442 0.903863 Ir\n",
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{
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{
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"structure_string": "Yb4 Mn2 S8\n1.0\n-3.913607 3.913607 4.602497\n3.913607 -3.913607 4.602497\n3.913607 3.913607 -4.602497\nYb Mn S\n4 2 8\ndirect\n0.001695 0.625000 0.876695 Yb\n0.875000 0.998305 0.623305 Yb\n0.748305 0.125000 0.123305 Yb\n0.375000 0.251695 0.376695 Yb\n0.500000 0.500000 0.000000 Mn\n0.250000 0.750000 0.500000 Mn\n0.108864 0.407577 0.146474 S\n0.157577 0.358864 0.646474 S\n0.037610 0.891136 0.298712 S\n0.592423 0.738898 0.701288 S\n0.712390 0.511102 0.353526 S\n0.488898 0.842423 0.201288 S\n0.641136 0.287610 0.798712 S\n0.261102 0.962390 0.853526 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Mn",
"S"
],
"chemical_system": "Mn-S-Yb",
"density": 6.2338312651196865,
"density_atomic": 0.049650097532250935,
"volume": 281.973262809929,
"volume_molar": 12.129161994270468,
"formula_full": "Yb4 Mn2 S8",
"formula_reduced": "Yb2MnS4",
"formula_anonymous": "AB2C4",
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"energy_uncorrected": -74.93174946,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.259000Z",
"spacegroup": 122
},
{
"id": "mp-1221940",
"created_at": "2022-09-04T14:40:19.262155Z",
"structure_string": "Mn2 Fe1 Se3\n1.0\n1.762875 -3.053388 0.000000\n1.762875 3.053388 0.000000\n0.000000 0.000000 8.564523\nMn Fe Se\n2 1 3\ndirect\n0.333333 0.666667 0.666784 Mn\n0.666667 0.333333 0.333216 Mn\n0.000000 0.000000 0.000000 Fe\n0.333333 0.666667 0.160598 Se\n0.666667 0.333333 0.839402 Se\n0.000000 0.000000 0.500000 Se\n",
"nsites": 6,
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"elements": [
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"Fe",
"Se"
],
"chemical_system": "Fe-Mn-Se",
"density": 7.250823853218742,
"density_atomic": 0.06507505762362248,
"volume": 92.20122454139754,
"volume_molar": 9.254145873877706,
"formula_full": "Mn2 Fe1 Se3",
"formula_reduced": "Mn2FeSe3",
"formula_anonymous": "AB2C3",
"energy": -38.95386416,
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"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -37.53786416,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.935000Z",
"spacegroup": 164
},
{
"id": "mp-582367",
"created_at": "2022-09-04T14:40:19.268797Z",
"structure_string": "Eu2 Ni10 P6\n1.0\n1.798754 -5.848522 0.000000\n1.798754 5.848522 0.000000\n0.000000 0.000000 11.498972\nEu Ni P\n2 10 6\ndirect\n0.161534 0.838466 0.250000 Eu\n0.838466 0.161534 0.750000 Eu\n0.448723 0.551277 0.144910 Ni\n0.448723 0.551277 0.355090 Ni\n0.198331 0.801669 0.931883 Ni\n0.551277 0.448723 0.855090 Ni\n0.801669 0.198331 0.431883 Ni\n0.551277 0.448723 0.644910 Ni\n0.198331 0.801669 0.568117 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.801669 0.198331 0.068117 Ni\n0.116744 0.883256 0.750000 P\n0.381859 0.618141 0.959413 P\n0.381859 0.618141 0.540587 P\n0.618141 0.381859 0.459413 P\n0.618141 0.381859 0.040587 P\n0.883256 0.116744 0.250000 P\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Ni",
"P"
],
"chemical_system": "Eu-Ni-P",
"density": 7.389903068711078,
"density_atomic": 0.07439874203138801,
"volume": 241.9395746289097,
"volume_molar": 8.094412076832327,
"formula_full": "Eu2 Ni10 P6",
"formula_reduced": "EuNi5P3",
"formula_anonymous": "AB3C5",
"energy": -124.34019243,
"energy_per_atom": -6.907788468333333,
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"energy_uncorrected": -124.34019243,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 13.9597007,
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"updated_at": "2021-11-28T01:35:02.685000Z",
"spacegroup": 63
},
{
"id": "mp-753330",
"created_at": "2022-09-04T14:40:19.270748Z",
"structure_string": "Ba2 Mn1 O4\n1.0\n-2.029851 2.029813 6.650619\n2.029855 -2.029809 6.650619\n2.029373 2.029332 -6.650618\nBa Mn O\n2 1 4\ndirect\n0.357745 0.357745 0.000000 Ba\n0.642255 0.642255 0.000000 Ba\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 O\n0.148197 0.148197 0.000000 O\n0.851803 0.851803 0.000000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 7,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Ba-Mn-O",
"density": 5.964206720621073,
"density_atomic": 0.06387897904176632,
"volume": 109.58221475993152,
"volume_molar": 9.427421743955104,
"formula_full": "Ba2 Mn1 O4",
"formula_reduced": "Ba2MnO4",
"formula_anonymous": "AB2C4",
"energy": -50.83723934,
"energy_per_atom": -7.262462762857143,
"energy_above_hull": null,
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"energy_uncorrected": -46.42123934,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.977000Z",
"spacegroup": 139
}
]
}