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{
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"results": [
{
"id": "mp-1111484",
"created_at": "2022-09-04T14:40:13.085013Z",
"structure_string": "Rb2 Tl1 Cu1 Br6\n1.0\n0.000000 5.489052 5.489052\n5.489052 0.000000 5.489052\n5.489052 5.489052 0.000000\nRb Tl Cu Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Cu\n0.736986 0.263014 0.263014 Br\n0.263014 0.263014 0.736986 Br\n0.263014 0.736986 0.736986 Br\n0.263014 0.736986 0.263014 Br\n0.736986 0.263014 0.736986 Br\n0.736986 0.736986 0.263014 Br\n",
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"Br"
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"volume": 330.76689071280583,
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"formula_full": "Rb2 Tl1 Cu1 Br6",
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{
"id": "mp-850830",
"created_at": "2022-09-04T14:40:13.096652Z",
"structure_string": "Mn12 O14 F10\n1.0\n4.621669 0.094896 -0.011115\n0.103853 5.684271 -0.001954\n-0.032760 -0.009326 15.298133\nMn O F\n12 14 10\ndirect\n0.016682 0.153015 0.407368 Mn\n0.018739 0.837629 0.242619 Mn\n0.995750 0.153445 0.079002 Mn\n0.019571 0.167097 0.751551 Mn\n0.009286 0.825660 0.575504 Mn\n0.042197 0.847941 0.914933 Mn\n0.519597 0.375696 0.588816 Mn\n0.478776 0.350828 0.925098 Mn\n0.498725 0.364186 0.258860 Mn\n0.500285 0.648605 0.086575 Mn\n0.497711 0.654810 0.416391 Mn\n0.484074 0.637083 0.752775 Mn\n0.234363 0.115086 0.300835 O\n0.219737 0.112490 0.972103 O\n0.213057 0.881178 0.135045 O\n0.221175 0.886745 0.465619 O\n0.234888 0.882734 0.807544 O\n0.272666 0.605106 0.310648 O\n0.277903 0.608134 0.644944 O\n0.283557 0.394350 0.812966 O\n0.272377 0.614776 0.977033 O\n0.713939 0.377971 0.029110 O\n0.719650 0.609319 0.194885 O\n0.719607 0.380009 0.362366 O\n0.717041 0.620271 0.525804 O\n0.729461 0.394551 0.695225 O\n0.245440 0.111531 0.633699 F\n0.257371 0.379481 0.151594 F\n0.260157 0.380464 0.485673 F\n0.744465 0.622370 0.859120 F\n0.748005 0.124846 0.189673 F\n0.766578 0.131134 0.525386 F\n0.775053 0.878785 0.347612 F\n0.771442 0.871668 0.015156 F\n0.755988 0.115717 0.865056 F\n0.764686 0.885288 0.693416 F\n",
"nsites": 36,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.436045549428213,
"density_atomic": 0.08960984316483635,
"volume": 401.741580261204,
"volume_molar": 6.720400959660578,
"formula_full": "Mn12 O14 F10",
"formula_reduced": "Mn6O7F5",
"formula_anonymous": "A5B6C7",
"energy": -277.92049946000003,
"energy_per_atom": -7.72001387388889,
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"updated_at": "2021-11-28T01:34:47.919000Z",
"spacegroup": 1
},
{
"id": "mp-1072553",
"created_at": "2022-09-04T14:40:13.240905Z",
"structure_string": "Tm1 Cd1 Ni4\n1.0\n0.000000 3.490291 3.490291\n3.490291 0.000000 3.490291\n3.490291 3.490291 0.000000\nTm Cd Ni\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Tm\n0.000000 0.000000 0.000000 Cd\n0.625685 0.625685 0.122946 Ni\n0.625685 0.122946 0.625685 Ni\n0.122946 0.625685 0.625685 Ni\n0.625685 0.625685 0.625685 Ni\n",
"nsites": 6,
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"elements": [
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"Cd",
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],
"chemical_system": "Cd-Ni-Tm",
"density": 10.078220984579879,
"density_atomic": 0.0705563884414519,
"volume": 85.03836622786943,
"volume_molar": 8.535216857077666,
"formula_full": "Tm1 Cd1 Ni4",
"formula_reduced": "TmCdNi4",
"formula_anonymous": "ABC4",
"energy": -30.74450028,
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"energy_above_hull": null,
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"energy_uncorrected": -30.74450028,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:49.343000Z",
"spacegroup": 216
},
{
"id": "mp-759210",
"created_at": "2022-09-04T14:40:12.650879Z",
"structure_string": "Li6 Cr6 Co3 O18\n1.0\n5.982144 -2.747337 0.010589\n-3.467030 -5.580876 -0.006334\n-3.454669 -1.015300 -7.457605\nLi Cr Co O\n6 6 3 18\ndirect\n0.011215 0.666796 0.835529 Li\n0.012316 0.335089 0.170304 Li\n0.334366 0.000115 0.832243 Li\n0.332300 0.333219 0.501090 Li\n0.655451 0.666537 0.497804 Li\n0.654351 0.998244 0.163029 Li\n0.000293 0.334356 0.668607 Cr\n0.004859 0.672907 0.335809 Cr\n0.661808 0.660427 0.997525 Cr\n0.666373 0.998977 0.664726 Cr\n0.002449 0.002520 0.003410 Cr\n0.664217 0.330813 0.329924 Cr\n0.333333 0.666667 0.666667 Co\n0.332439 0.999948 0.332614 Co\n0.334228 0.333385 0.000720 Co\n0.026001 0.317632 0.921919 O\n0.025289 0.651714 0.587756 O\n0.018337 0.994226 0.239516 O\n0.340588 0.648625 0.901277 O\n0.348639 0.976904 0.578488 O\n0.681272 0.980051 0.916909 O\n0.318028 0.356429 0.754846 O\n0.326079 0.684708 0.432057 O\n0.641378 0.681619 0.745577 O\n0.346883 0.307831 0.246186 O\n0.675110 0.323383 0.567410 O\n0.684120 0.647319 0.250679 O\n0.319783 0.025502 0.087147 O\n0.640666 0.015701 0.411414 O\n0.648330 0.339108 0.093817 O\n0.991556 0.009950 0.765923 O\n0.985395 0.353282 0.416424 O\n0.982547 0.686015 0.082654 O\n",
"nsites": 33,
"nelements": 4,
"elements": [
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"Cr",
"Co",
"O"
],
"chemical_system": "Co-Cr-Li-O",
"density": 4.250266595976901,
"density_atomic": 0.10320704698803294,
"volume": 319.745608105873,
"volume_molar": 5.835009270925346,
"formula_full": "Li6 Cr6 Co3 O18",
"formula_reduced": "Li2Cr2CoO6",
"formula_anonymous": "AB2C2D6",
"energy": -246.36980703,
"energy_per_atom": -7.465751728181818,
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"energy_uncorrected": -217.09580703,
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"updated_at": "2021-11-28T01:34:48.980000Z",
"spacegroup": 2
},
{
"id": "mp-978797",
"created_at": "2022-09-04T14:40:12.659581Z",
"structure_string": "Sm3 Hf1\n1.0\n4.943366 0.000000 0.000000\n0.000000 4.943366 0.000000\n0.000000 0.000000 4.943366\nSm Hf\n3 1\ndirect\n0.500000 0.000000 0.500000 Sm\n0.000000 0.500000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.000000 0.000000 0.000000 Hf\n",
"nsites": 4,
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"elements": [
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"density": 8.654158078631756,
"density_atomic": 0.033112478756498524,
"volume": 120.80037950088456,
"volume_molar": 18.186922230393638,
"formula_full": "Sm3 Hf1",
"formula_reduced": "Sm3Hf",
"formula_anonymous": "AB3",
"energy": -23.41335824,
"energy_per_atom": -5.85333956,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:48.670000Z",
"spacegroup": 221
},
{
"id": "mp-1208672",
"created_at": "2022-09-04T14:40:12.665210Z",
"structure_string": "Sr4 Co4 Ge8 O24\n1.0\n-5.007348 4.685446 1.416790\n-4.994934 -4.687962 -4.153013\n-5.023640 -4.687886 6.986565\nSr Co Ge O\n4 4 8 24\ndirect\n0.195423 0.277658 0.527558 Sr\n0.194966 0.777081 0.027990 Sr\n0.805170 0.722884 0.472038 Sr\n0.804632 0.222428 0.972155 Sr\n0.592282 0.578573 0.828105 Co\n0.407504 0.921503 0.672005 Co\n0.590740 0.079245 0.328777 Co\n0.409353 0.420771 0.171150 Co\n0.122754 0.052338 0.262411 Ge\n0.122762 0.552788 0.763003 Ge\n0.877316 0.947136 0.736996 Ge\n0.877138 0.447643 0.237585 Ge\n0.684728 0.294014 0.583465 Ge\n0.683909 0.793594 0.083802 Ge\n0.316142 0.706530 0.416132 Ge\n0.315371 0.205885 0.916530 Ge\n0.875633 0.408553 0.427837 O\n0.874553 0.908349 0.927347 O\n0.125546 0.591721 0.572613 O\n0.124230 0.091439 0.072137 O\n0.164540 0.821786 0.302579 O\n0.164080 0.321855 0.802984 O\n0.836107 0.178040 0.696997 O\n0.835346 0.678244 0.197378 O\n0.310053 0.173743 0.302667 O\n0.309207 0.673244 0.804964 O\n0.690684 0.826730 0.695165 O\n0.689551 0.326263 0.197612 O\n0.522941 0.161089 0.529738 O\n0.522127 0.659453 0.030526 O\n0.478093 0.840626 0.469290 O\n0.477177 0.338752 0.970328 O\n0.884419 0.045489 0.356572 O\n0.883613 0.545744 0.856934 O\n0.116512 0.954287 0.643052 O\n0.115480 0.454554 0.143599 O\n0.596532 0.963979 0.151763 O\n0.597086 0.463493 0.652850 O\n0.403082 0.036298 0.847352 O\n0.403219 0.536199 0.348013 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 4.929585606976141,
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"volume": 522.5641626101681,
"volume_molar": 7.867387358424903,
"formula_full": "Sr4 Co4 Ge8 O24",
"formula_reduced": "SrCo(GeO3)2",
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"energy": -281.95974484000004,
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"spacegroup": 15
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{
"id": "mp-18793",
"created_at": "2022-09-04T14:40:12.840580Z",
"structure_string": "Li4 Cr4 O8\n1.0\n2.823626 -0.002612 4.325178\n-4.379593 2.526471 0.848675\n-2.573372 -5.024300 1.677027\nLi Cr O\n4 4 8\ndirect\n0.000000 0.500000 0.749867 Li\n0.000000 0.499999 0.249883 Li\n0.000000 0.000001 0.500133 Li\n0.000000 0.000001 0.000117 Li\n0.499999 0.999999 0.751924 Cr\n0.500002 0.500001 0.498074 Cr\n0.499998 0.999999 0.251891 Cr\n0.500001 0.500000 0.998108 Cr\n0.726903 0.742791 0.748703 O\n0.726916 0.742799 0.248698 O\n0.726901 0.242790 0.501295 O\n0.726914 0.242797 0.001299 O\n0.273099 0.257211 0.748705 O\n0.273085 0.257202 0.248701 O\n0.273097 0.757209 0.501298 O\n0.273084 0.757201 0.001302 O\n",
"nsites": 16,
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"elements": [
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],
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"volume": 147.28330539651475,
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"formula_full": "Li4 Cr4 O8",
"formula_reduced": "LiCrO2",
"formula_anonymous": "ABC2",
"energy": -124.36951904,
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"updated_at": "2021-11-28T01:34:50.092000Z",
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{
"id": "mp-11964",
"created_at": "2022-09-04T14:40:12.852021Z",
"structure_string": "Ce4 Cd2 Pt4\n1.0\n7.869637 0.000000 0.000000\n0.000000 7.869637 0.000000\n0.000000 0.000000 3.757962\nCe Cd Pt\n4 2 4\ndirect\n0.169618 0.330382 0.500000 Ce\n0.330382 0.830382 0.500000 Ce\n0.830382 0.669618 0.500000 Ce\n0.669618 0.169618 0.500000 Ce\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.000000 Cd\n0.632349 0.867651 0.000000 Pt\n0.132349 0.632349 0.000000 Pt\n0.867651 0.367651 0.000000 Pt\n0.367651 0.132349 0.000000 Pt\n",
"nsites": 10,
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"elements": [
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],
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"density": 11.170541542856819,
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"volume": 232.73504552614045,
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"formula_full": "Ce4 Cd2 Pt4",
"formula_reduced": "Ce2CdPt2",
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"energy": -59.26374202,
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{
"id": "mp-1181058",
"created_at": "2022-09-04T14:40:12.853184Z",
"structure_string": "Ir2 Pt1 N10 Cl10\n1.0\n4.177612 6.102222 0.000000\n-4.177612 6.102222 0.000000\n0.000000 2.999021 10.776973\nIr Pt N Cl\n2 1 10 10\ndirect\n0.171364 0.171364 0.235344 Ir\n0.828636 0.828636 0.764656 Ir\n0.500000 0.500000 0.500000 Pt\n0.998320 0.306604 0.070566 N\n0.306604 0.998320 0.070566 N\n0.001680 0.693396 0.929434 N\n0.693396 0.001680 0.929434 N\n0.036355 0.379817 0.313640 N\n0.379817 0.036355 0.313640 N\n0.963645 0.620183 0.686360 N\n0.620183 0.963645 0.686360 N\n0.017709 0.017709 0.288669 N\n0.982291 0.982291 0.711331 N\n0.578065 0.578065 0.284487 Cl\n0.421935 0.421935 0.715513 Cl\n0.684186 0.684186 0.526009 Cl\n0.315814 0.315814 0.473991 Cl\n0.779207 0.220793 0.500000 Cl\n0.220793 0.779207 0.500000 Cl\n0.853406 0.853406 0.003076 Cl\n0.146594 0.146594 0.996924 Cl\n0.369026 0.369026 0.110779 Cl\n0.630974 0.630974 0.889221 Cl\n",
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"elements": [
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"formula_full": "Ir2 Pt1 N10 Cl10",
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"spacegroup": 12
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{
"id": "mp-1078638",
"created_at": "2022-09-04T14:40:12.858396Z",
"structure_string": "Ca8\n1.0\n4.561378 0.000000 0.000000\n0.000000 4.561378 0.000000\n0.000000 0.000000 16.031352\nCa\n8\ndirect\n0.007130 0.483393 0.687587 Ca\n0.992870 0.516607 0.187587 Ca\n0.983393 0.492870 0.437587 Ca\n0.016607 0.507130 0.937587 Ca\n0.516607 0.992870 0.812413 Ca\n0.483393 0.007130 0.312413 Ca\n0.492870 0.983393 0.562413 Ca\n0.507130 0.016607 0.062413 Ca\n",
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"formula_full": "Ca8",
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{
"id": "mp-1041848",
"created_at": "2022-09-04T14:40:12.913509Z",
"structure_string": "Mg2 V4 O8\n1.0\n-3.030340 5.250299 0.004761\n3.021784 1.749667 4.936998\n6.034812 -0.015057 0.010773\nMg V O\n2 4 8\ndirect\n0.625007 0.624989 0.750006 Mg\n0.124999 0.624991 0.750005 Mg\n0.624987 0.625044 0.249955 V\n0.994713 0.004370 0.990064 V\n0.255285 0.245638 0.509934 V\n0.624995 0.124991 0.250010 V\n0.388570 0.372575 0.776900 O\n0.387569 0.850379 0.774867 O\n0.862427 0.399621 0.725125 O\n0.861437 0.877412 0.723113 O\n0.856918 0.379335 0.242926 O\n0.384893 0.379063 0.242774 O\n0.865114 0.870932 0.257235 O\n0.393084 0.870660 0.257085 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"V",
"O"
],
"chemical_system": "Mg-O-V",
"density": 4.050857237254757,
"density_atomic": 0.08978798995765314,
"volume": 155.92285790786545,
"volume_molar": 6.707067128733177,
"formula_full": "Mg2 V4 O8",
"formula_reduced": "MgV2O4",
"formula_anonymous": "AB2C4",
"energy": -116.31999924,
"energy_per_atom": -8.308571374285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.02399924,
"band_gap": 1.3261000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0105797,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.045000Z",
"spacegroup": 74
},
{
"id": "mp-10623",
"created_at": "2022-09-04T14:40:12.923574Z",
"structure_string": "Th1 Sb1 Rh1\n1.0\n0.000000 3.364592 3.364592\n3.364592 0.000000 3.364592\n3.364592 3.364592 0.000000\nTh Sb Rh\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Th\n0.500000 0.500000 0.500000 Sb\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Th",
"Sb",
"Rh"
],
"chemical_system": "Rh-Sb-Th",
"density": 9.955344079566684,
"density_atomic": 0.03938166151941196,
"volume": 76.17758835597232,
"volume_molar": 15.29173866123341,
"formula_full": "Th1 Sb1 Rh1",
"formula_reduced": "ThSbRh",
"formula_anonymous": "ABC",
"energy": -22.07060757,
"energy_per_atom": -7.35686919,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.07060757,
"band_gap": 0.7438000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.93e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.324000Z",
"spacegroup": 216
}
]
}